N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C37H33F6N7O2 — CID 90385693

About N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 90385693) has the molecular formula C37H33F6N7O2 and a molecular weight of 721.71 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 90385693
• Molecular Formula: C37H33F6N7O2
• Molecular Weight: 721.71 g/mol
• Exact Mass: 721.26
• IUPAC Name: N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c2c1c(N)nn2C
• InChI: InChI=1S/C37H33F6N7O2/c1-17-5-7-23(32-28(17)35(44)48-49(32)4)22-8-6-21(9-10-36(2,3)52)45-30(22)26(13-18-11-19(38)14-20(39)12-18)46-27(51)16-50-33-29(31(47-50)34(40)41)24-15-25(24)37(33,42)43/h5-8,11-12,14,24-26,34,52H,13,15-16H2,1-4H3,(H2,44,48)(H,46,51)/t24-,25+,26-/m0/s1
• InChIKey: DBAQLCHATVZUGQ-NXCFDTQHSA-N
• XLogP: 6.37
• TPSA: 123.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.71
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 90385693) is N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c2c1c(N)nn2C.

What is the InChIKey of N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is DBAQLCHATVZUGQ-NXCFDTQHSA-N. The full InChI is InChI=1S/C37H33F6N7O2/c1-17-5-7-23(32-28(17)35(44)48-49(32)4)22-8-6-21(9-10-36(2,3)52)45-30(22)26(13-18-11-19(38)14-20(39)12-18)46-27(51)16-50-33-29(31(47-50)34(40)41)24-15-25(24)37(33,42)43/h5-8,11-12,14,24-26,34,52H,13,15-16H2,1-4H3,(H2,44,48)(H,46,51)/t24-,25+,26-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 721.71 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 90385693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).