Basic information
- CAS
668990-94-1- Standard SMILES
CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12- InChIKey
VNZJNPIWZYMGAO-UHFFFAOYSA-N- Molecular formula
- C19H15F3N4O
- Average molar mass
- 372.3 g/mol
- Monoisotopic mass
- 372.1197956
Names & identifiers
- Preferred name
- 1,2,4-Triazolo[4,3-A]pyridine, 3-(1,1-dimethylethyl)-6-[4-(2,4,5-trifluorophenyl)-5-oxazolyl]-
- IUPAC
- 5-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-oxazole
- English name
- CP-944629
- Molecular formula
- C19H15F3N4O
- Molecular weight
- 372.34
Names & synonyms
668990-94-1CP-944629KB2ZD36HED1,2,4-TRIAZOLO[4,3-A]PYRIDINE, 3-(1,1-DIMETHYLETHYL)-6-[4-(2,4,5-TRIFLUOROPHENYL)-5-OXAZOLYL]-3-tert-butyl-6-[4-(2,4,5-trifluorophenyl)-1,3-oxazol-5-yl][1,2,4]triazolo[4,3-a]pyridine5-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-(2,4,5-trifluorophenyl)-1,3-oxazole3-tert-Butyl-6-(4-(2,4,5-trifluorophenyl)-1,3-oxazol-5-yl)(1,2,4)triazolo(4,3-a)pyridine3-tert-Butyl-6-(4-(2,4,5-trifluorophenyl)oxazol-5-yl)-(1,2,4)triazolo(4,3-a)pyridine3-(1,1-Dimethylethyl)-6-(4-(2,4,5-trifluorophenyl)-5-oxazolyl)-1,2,4-triazolo(4,3-a)pyridine1,2,4-Triazolo(4,3-a)pyridine, 3-(1,1-dimethylethyl)-6-(4-(2,4,5-trifluorophenyl)-5-oxazolyl)-triazolopyridine oxazole inhibitor 75UNII-KB2ZD36HED
Show more names
CP-944629 >=98% (HPLC)
CHEMBL212968orb1700817SCHEMBL4219451DTXSID1057876BDBM16404GLXC-10373TBB99094AKOS040748171
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 56.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- room temp
- solubility
- 10 mg/mL, · DMSO: 10mg/mL, clear
- form
- powder
- pka
- 2.7 · 2.70±0.50(Predicted)
- color
- white to beige
- InChI
- 1S/C19H15F3N4O/c1-19(2,3)18-25-24-15-5-4-10(8-26(15)18)17-16(23-9-27-17)11-6-13(21)14(22)7-12(11)20/h4-9H,1-3H3
- InChIKey
- VNZJNPIWZYMGAO-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C1=NN=C2C=CC(C3=C(C4=C(F)C=C(F)C(F)=C4)N=CO3)=CN21
- FDA UNII
- 2 ZD36HED · KB2ZD36HED
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers7 total
奥夫仑医药（四川）有限公司17336178085 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
北京百奥创新科技有限公司15522676233 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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