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

C36H32F6N8O4S — CID 78323922

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

2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(sulfamoylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 78323922) has the molecular formula C36H32F6N8O4S and a molecular weight of 786.76 g/mol. Its IUPAC name is 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(sulfamoylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(sulfamoylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 78323922
• Molecular Formula: C36H32F6N8O4S
• Molecular Weight: 786.76 g/mol
• Exact Mass: 786.22
• IUPAC Name: 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(sulfamoylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: Cn1nc(NS(N)(=O)=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C36H32F6N8O4S/c1-35(2,52)10-9-20-7-8-21(22-5-4-6-23-31(22)49(3)47-34(23)48-55(43,53)54)29(44-20)26(13-17-11-18(37)14-19(38)12-17)45-27(51)16-50-32-28(30(46-50)33(39)40)24-15-25(24)36(32,41)42/h4-8,11-12,14,24-26,33,52H,13,15-16H2,1-3H3,(H,45,51)(H,47,48)(H2,43,53,54)/t24-,25+,26-/m0/s1
• InChIKey: WZSXGBCLQLNYHP-NXCFDTQHSA-N
• XLogP: 5.09
• TPSA: 170.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.76
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(sulfamoylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide (CID 78323922) is 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(sulfamoylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide.

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

The canonical SMILES for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(sulfamoylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide is Cn1nc(NS(N)(=O)=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

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

The InChIKey is WZSXGBCLQLNYHP-NXCFDTQHSA-N. The full InChI is InChI=1S/C36H32F6N8O4S/c1-35(2,52)10-9-20-7-8-21(22-5-4-6-23-31(22)49(3)47-34(23)48-55(43,53)54)29(44-20)26(13-17-11-18(37)14-19(38)12-17)45-27(51)16-50-32-28(30(46-50)33(39)40)24-15-25(24)36(32,41)42/h4-8,11-12,14,24-26,33,52H,13,15-16H2,1-3H3,(H,45,51)(H,47,48)(H2,43,53,54)/t24-,25+,26-/m0/s1.

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

2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(sulfamoylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 786.76 g/mol, XLogP of 5.09, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(sulfamoylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 78323922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).