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

C37H34F6N8O4S — CID 144694038

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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 144694038) has the molecular formula C37H34F6N8O4S and a molecular weight of 800.79 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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 144694038
• Molecular Formula: C37H34F6N8O4S
• Molecular Weight: 800.79 g/mol
• Exact Mass: 800.23
• 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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide
• SMILES: Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c2c1c(NS(N)(=O)=O)nn2C
• InChI: InChI=1S/C37H34F6N8O4S/c1-17-5-7-23(32-28(17)35(48-50(32)4)49-56(44,54)55)22-8-6-21(9-10-36(2,3)53)45-30(22)26(13-18-11-19(38)14-20(39)12-18)46-27(52)16-51-33-29(31(47-51)34(40)41)24-15-25(24)37(33,42)43/h5-8,11-12,14,24-26,34,53H,13,15-16H2,1-4H3,(H,46,52)(H,48,49)(H2,44,54,55)/t24-,25+,26?/m0/s1
• InChIKey: OWZDIXRTVNCHNX-LHJLODMPSA-N
• XLogP: 5.40
• TPSA: 170.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.79
LogP ≤ 5	5.40
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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide (CID 144694038) 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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide is Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c2c1c(NS(N)(=O)=O)nn2C.

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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide?

The InChIKey is OWZDIXRTVNCHNX-LHJLODMPSA-N. The full InChI is InChI=1S/C37H34F6N8O4S/c1-17-5-7-23(32-28(17)35(48-50(32)4)49-56(44,54)55)22-8-6-21(9-10-36(2,3)53)45-30(22)26(13-18-11-19(38)14-20(39)12-18)46-27(52)16-51-33-29(31(47-51)34(40)41)24-15-25(24)37(33,42)43/h5-8,11-12,14,24-26,34,53H,13,15-16H2,1-4H3,(H,46,52)(H,48,49)(H2,44,54,55)/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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 800.79 g/mol, XLogP of 5.40, 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-[2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 144694038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).