시타글립틴불순물1

(3S)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

HCID 11432118

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 823817-55-6
표준 SMILES: N[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-VIFPVBQESA-N
분자식: C16H15F6N5O
평균 분자량: 407.31 g/mol

이름 및 식별자

우선 이름: (3S)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
IUPAC: (3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
현지명: 시타글립틴불순물1
영어명: Sitagliptin Impurity 1
분자식: C16H15F6N5O
분자량: 407.31

이름 및 동의어

823817-55-6(S)-SITAGLIPTINWQC5W43W24Sitagliptin phosphate impurity A [EP](3S)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one(3S)-3-Amino-1-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)-1-butanone1,2,4-Triazolo(4,3-a)pyrazine, 7-((3S)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1-Butanone, 3-amino-1-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)-, (3S)-SITAGLIPTIN PHOSPHATE IMPURITY A [EP IMPURITY]SITAGLIPTIN PHOSPHATE IMPURITY A (EP IMPURITY)1-Butanone, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (3S)-RefChem:69332

이름 더 보기

시타글립틴불순물1Sitagliptin S-EnantiomerSitagliptin-13(S)?-?SitagliptinSitagliptin EP Impurity A CRSSitagliptin impurity SKY-8-ISOSitagliptin EP Impurity A(Free base)Sitagliptin EP Impurity A (S)-SitagliptinIsomerSitagliptin Impurity 7（Sitagliptin EP Impurity A）(S)-3-amino-4-(3,4-difluorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one(S)-7-[3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine

Sitagliptin phosphate impurity A972-092-9Sitagliptin EP Impurity ASitagliptin S-Isomer(3S)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-oneS-SitagliptinSITAGLIPTIN, (S)-UNII-WQC5W43W24

데이터베이스 식별자

CAS: 823817-55-6
PubChem CID: 11432118
UNII: WQC5W43W24
EC Number: 972-092-9
Nikkaji: J3.271.252E

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 77 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 10
회전 가능 결합 수: 4
무거운 원자 수: 28
형식 전하: 0
복잡도: 566

물리화학적 성질

끓는 점: 529.9 · 529.9±60.0 °C(Predicted)
밀도: 1.61 · 1.61±0.1 g/cm3(Predicted)
산도 계수 (pKa): 7.2 · 7.20±0.10(Predicted)
InChI: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m0/s1
InChIKey: MFFMDFFZMYYVKS-VIFPVBQESA-N
SMILES: C(N1CCN2C(C(F)(F)F)=NN=C2C1)(=O)C[C@@H](N)CC1=CC(F)=C(F)C=C1F