N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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

C42H41ClF7N7O5S2 — CID 170195321

About N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 170195321) has the molecular formula C42H41ClF7N7O5S2 and a molecular weight of 956.41 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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: 170195321
• Molecular Formula: C42H41ClF7N7O5S2
• Molecular Weight: 956.41 g/mol
• Exact Mass: 955.22
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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)C2CC2)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/C42H41ClF7N7O5S2/c1-40(2,63(59,60)24-5-6-24)13-12-23-4-9-26(27-10-11-30(43)34-36(27)56(3)54-39(34)55-64(61,62)25-7-8-25)35(51-23)31(16-20-14-21(44)17-22(45)15-20)52-32(58)19-57-38-33(37(53-57)42(48,49)50)28-18-29(28)41(38,46)47/h4,9-11,14-15,17,24-25,28-29,31H,5-8,12-13,16,18-19H2,1-3H3,(H,52,58)(H,54,55)/t28-,29?,31-/m0/s1
• InChIKey: PUOACRIZIRIALL-VVALXEFOSA-N
• XLogP: 8.28
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.41
LogP ≤ 5	8.28
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-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 170195321) is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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)C2CC2)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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 PUOACRIZIRIALL-VVALXEFOSA-N. The full InChI is InChI=1S/C42H41ClF7N7O5S2/c1-40(2,63(59,60)24-5-6-24)13-12-23-4-9-26(27-10-11-30(43)34-36(27)56(3)54-39(34)55-64(61,62)25-7-8-25)35(51-23)31(16-20-14-21(44)17-22(45)15-20)52-32(58)19-57-38-33(37(53-57)42(48,49)50)28-18-29(28)41(38,46)47/h4,9-11,14-15,17,24-25,28-29,31H,5-8,12-13,16,18-19H2,1-3H3,(H,52,58)(H,54,55)/t28-,29?,31-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 956.41 g/mol, XLogP of 8.28, 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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 170195321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).