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

C43H43ClF7N7O5S2 — CID 170195200

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

N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 170195200) has the molecular formula C43H43ClF7N7O5S2 and a molecular weight of 970.43 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-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-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 170195200
• Molecular Formula: C43H43ClF7N7O5S2
• Molecular Weight: 970.43 g/mol
• Exact Mass: 969.23
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(NS(=O)(=O)C2(C)CC2)c2c(Cl)ccc(-c3ccc(CCC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3C[C@H]43)c21
• InChI: InChI=1S/C43H43ClF7N7O5S2/c1-40(2,64(60,61)25-6-7-25)12-11-24-5-8-26(27-9-10-30(44)34-36(27)57(4)55-39(34)56-65(62,63)41(3)13-14-41)35(52-24)31(17-21-15-22(45)18-23(46)16-21)53-32(59)20-58-38-33(37(54-58)43(49,50)51)28-19-29(28)42(38,47)48/h5,8-10,15-16,18,25,28-29,31H,6-7,11-14,17,19-20H2,1-4H3,(H,53,59)(H,55,56)/t28-,29?,31-/m0/s1
• InChIKey: IXRLXZRQSRASNU-VVALXEFOSA-N
• XLogP: 8.67
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.43
LogP ≤ 5	8.67
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-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-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-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 170195200) is N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-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-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-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-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NS(=O)(=O)C2(C)CC2)c2c(Cl)ccc(-c3ccc(CCC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3C[C@H]43)c21.

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

The InChIKey is IXRLXZRQSRASNU-VVALXEFOSA-N. The full InChI is InChI=1S/C43H43ClF7N7O5S2/c1-40(2,64(60,61)25-6-7-25)12-11-24-5-8-26(27-9-10-30(44)34-36(27)57(4)55-39(34)56-65(62,63)41(3)13-14-41)35(52-24)31(17-21-15-22(45)18-23(46)16-21)53-32(59)20-58-38-33(37(54-58)43(49,50)51)28-19-29(28)42(38,47)48/h5,8-10,15-16,18,25,28-29,31H,6-7,11-14,17,19-20H2,1-4H3,(H,53,59)(H,55,56)/t28-,29?,31-/m0/s1.

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

N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 970.43 g/mol, XLogP of 8.67, 15 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-methyl-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 170195200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).