1-{5-tert-Butyl-2-[3-(4-methoxy-piperidin-1-ylmethyl)-phenyl]-2H-pyrazol-3-yl}-3-{(1S,4R)-4-[3-((S)-2-methyl-piperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-urea formate salt

HCID 117666017

기본 정보

표준 SMILES
COC1CCN(Cc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)N[C@H]3CC[C@@H](Oc4ccc5nnc(N6CCCC[C@@H]6C)n5c4)c4ccccc43)c2)CC1.O=CO
InChIKey
YBXVBDWAUGGTLH-QSKAEWQWSA-N
분자식
C44H57N9O5
평균 분자량
792 g/mol
단동위원소 질량
791.44826595

이름 및 식별자

우선 이름
1-{5-tert-Butyl-2-[3-(4-methoxy-piperidin-1-ylmethyl)-phenyl]-2H-pyrazol-3-yl}-3-{(1S,4R)-4-[3-((S)-2-methyl-piperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-urea formate salt
IUPAC
1-[3-tert-butyl-1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

이름 및 동의어

SCHEMBL16194425YBXVBDWAUGGTLH-QSKAEWQWSA-N1-{5-tert-Butyl-2-[3-(4-methoxy-piperidin-1-ylmethyl)-phenyl]-2H-pyrazol-3-yl}-3-{(1S,4R)-4-[3-((S)-2-methyl-piperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-urea formate salt

데이터베이스 식별자

PubChem CID
117666017

물성

구조 계산 물성

극성 표면적
151 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
10
회전 가능 결합 수
10
무거운 원자 수
58

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4건

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