N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C44H44ClF8N7O5S2 — CID 170195197

About N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 170195197) has the molecular formula C44H44ClF8N7O5S2 and a molecular weight of 1002.45 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 170195197
• Molecular Formula: C44H44ClF8N7O5S2
• Molecular Weight: 1002.45 g/mol
• Exact Mass: 1001.24
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CC1(S(=O)(=O)Nc2nn(CC(F)F)c3c(-c4ccc(CCC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4C[C@H]54)ccc(Cl)c23)CC1
• InChI: InChI=1S/C44H44ClF8N7O5S2/c1-42(2,66(62,63)25-5-6-25)11-10-24-4-7-26(27-8-9-30(45)35-38(27)59(19-32(48)49)57-41(35)58-67(64,65)43(3)12-13-43)36(54-24)31(16-21-14-22(46)17-23(47)15-21)55-33(61)20-60-39-34(37(56-60)40(50)51)28-18-29(28)44(39,52)53/h4,7-9,14-15,17,25,28-29,31-32,40H,5-6,10-13,16,18-20H2,1-3H3,(H,55,61)(H,57,58)/t28-,29?,31-/m0/s1
• InChIKey: IGBGPKWUVYWEGH-VVALXEFOSA-N
• XLogP: 9.32
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.45
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 170195197) is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC1(S(=O)(=O)Nc2nn(CC(F)F)c3c(-c4ccc(CCC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4C[C@H]54)ccc(Cl)c23)CC1.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is IGBGPKWUVYWEGH-VVALXEFOSA-N. The full InChI is InChI=1S/C44H44ClF8N7O5S2/c1-42(2,66(62,63)25-5-6-25)11-10-24-4-7-26(27-8-9-30(45)35-38(27)59(19-32(48)49)57-41(35)58-67(64,65)43(3)12-13-43)36(54-24)31(16-21-14-22(46)17-23(47)15-21)55-33(61)20-60-39-34(37(56-60)40(50)51)28-18-29(28)44(39,52)53/h4,7-9,14-15,17,25,28-29,31-32,40H,5-6,10-13,16,18-20H2,1-3H3,(H,55,61)(H,57,58)/t28-,29?,31-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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 1002.45 g/mol, XLogP of 9.32, 18 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-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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 170195197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).