rel-1-[(3R,4S)-1-[[3-Fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-3-methoxy-4-piperidinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile
Basic information
- CAS
1334302-64-5- Standard SMILES
CO[C@H]1CN(C(=O)c2ccnc(C(F)(F)F)c2F)CC[C@H]1N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1- InChIKey
ADFZOXKOQWVZSR-UXHICEINSA-N- Molecular formula
- C27H25F4N9O2
- Average molar mass
- 583.5 g/mol
- Monoisotopic mass
- 583.20673372
Names & identifiers
- Preferred name
- rel-1-[(3R,4S)-1-[[3-Fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-3-methoxy-4-piperidinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile
- IUPAC
- 2-[1-[(3S,4R)-1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-3-methoxypiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
Names & synonyms
SCHEMBL19283084DTXSID2010990041334302-64-5rel-1-[(3R,4S)-1-[[3-Fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-3-methoxy-4-piperidinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile
Database identifiers
- CAS
1334302-64-5- PubChem CID
- 53380342
- DTXSID
DTXSID201099004
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,040
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Compound notes
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