N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C44H40ClF8N7O5S2 — CID 139429279

About N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 139429279) has the molecular formula C44H40ClF8N7O5S2 and a molecular weight of 998.42 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-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-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 139429279
• Molecular Formula: C44H40ClF8N7O5S2
• Molecular Weight: 998.42 g/mol
• Exact Mass: 997.21
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: C=CC(F)(F)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)S(=O)(=O)C3CC3)ccc2-c2ccc(Cl)c3c(NS(=O)(=O)CC)nn(CC(F)F)c23)c2c1[C@H]1C[C@H]1C2(F)F
• InChI: InChI=1S/C44H40ClF8N7O5S2/c1-5-43(50,51)39-35-29-19-30(29)44(52,53)40(35)60(56-39)21-34(61)55-32(17-22-15-23(46)18-24(47)16-22)37-27(10-7-25(54-37)13-14-42(3,4)67(64,65)26-8-9-26)28-11-12-31(45)36-38(28)59(20-33(48)49)57-41(36)58-66(62,63)6-2/h5,7,10-12,15-16,18,26,29-30,32-33H,1,6,8-9,17,19-21H2,2-4H3,(H,55,61)(H,57,58)/t29-,30+,32-/m0/s1
• InChIKey: PVTSFHYGJKJVFU-WTGSTYHVSA-N
• XLogP: 8.55
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.42
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-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-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 139429279) is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-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-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-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-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is C=CC(F)(F)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)S(=O)(=O)C3CC3)ccc2-c2ccc(Cl)c3c(NS(=O)(=O)CC)nn(CC(F)F)c23)c2c1[C@H]1C[C@H]1C2(F)F.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is PVTSFHYGJKJVFU-WTGSTYHVSA-N. The full InChI is InChI=1S/C44H40ClF8N7O5S2/c1-5-43(50,51)39-35-29-19-30(29)44(52,53)40(35)60(56-39)21-34(61)55-32(17-22-15-23(46)18-24(47)16-22)37-27(10-7-25(54-37)13-14-42(3,4)67(64,65)26-8-9-26)28-11-12-31(45)36-38(28)59(20-33(48)49)57-41(36)58-66(62,63)6-2/h5,7,10-12,15-16,18,26,29-30,32-33H,1,6,8-9,17,19-21H2,2-4H3,(H,55,61)(H,57,58)/t29-,30+,32-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 998.42 g/mol, XLogP of 8.55, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(1,1-difluoroprop-2-enyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 139429279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).