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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide

C38H35F6N7O5S — CID 78321718

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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 78321718) has the molecular formula C38H35F6N7O5S and a molecular weight of 815.80 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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 78321718
• Molecular Formula: C38H35F6N7O5S
• Molecular Weight: 815.80 g/mol
• Exact Mass: 815.23
• 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-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: COc1ccc(-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(NS(C)(=O)=O)nn2C
• InChI: InChI=1S/C38H35F6N7O5S/c1-37(2,53)11-10-21-6-7-22(23-8-9-27(56-4)30-33(23)50(3)48-36(30)49-57(5,54)55)31(45-21)26(14-18-12-19(39)15-20(40)13-18)46-28(52)17-51-34-29(32(47-51)35(41)42)24-16-25(24)38(34,43)44/h6-9,12-13,15,24-26,35,53H,14,16-17H2,1-5H3,(H,46,52)(H,48,49)/t24-,25+,26-/m0/s1
• InChIKey: LGHABRLADJIKSI-NXCFDTQHSA-N
• XLogP: 5.86
• TPSA: 153.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.80
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide (CID 78321718) 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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide is COc1ccc(-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(NS(C)(=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-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The InChIKey is LGHABRLADJIKSI-NXCFDTQHSA-N. The full InChI is InChI=1S/C38H35F6N7O5S/c1-37(2,53)11-10-21-6-7-22(23-8-9-27(56-4)30-33(23)50(3)48-36(30)49-57(5,54)55)31(45-21)26(14-18-12-19(39)15-20(40)13-18)46-28(52)17-51-34-29(32(47-51)35(41)42)24-16-25(24)38(34,43)44/h6-9,12-13,15,24-26,35,53H,14,16-17H2,1-5H3,(H,46,52)(H,48,49)/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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 815.80 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-[3-(methanesulfonamido)-4-methoxy-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 78321718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).