N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide

C40H36ClF10N7O2S2 — CID 170259234

About N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide

N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide (PubChem CID 170259234) has the molecular formula C40H36ClF10N7O2S2 and a molecular weight of 936.34 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide
• PubChem CID: 170259234
• Molecular Formula: C40H36ClF10N7O2S2
• Molecular Weight: 936.34 g/mol
• Exact Mass: 935.19
• IUPAC Name: N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide
• SMILES: CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)CN2N=C(C(F)(F)F)C3C4C(C)C4C(F)(F)C32)n1
• InChI: InChI=1S/C40H36ClF10N7O2S2/c1-18-28-30-34(40(49,50)51)54-57(35(30)39(47,48)31(18)28)16-27(59)53-26(14-19-12-20(42)15-21(43)13-19)32-23(7-6-22(52-32)10-11-37(2,3)61-4)24-8-9-25(41)29-33(24)58(17-38(44,45)46)55-36(29)56-62(5)60/h6-9,12-13,15,18,26,28,30-31,35H,14,16-17H2,1-5H3,(H,53,59)(H,55,56)
• InChIKey: KPCUTLQBYAMFJA-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 104.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.34
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide?

The IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide (CID 170259234) is N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide.

What is the SMILES notation for N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide?

The canonical SMILES for N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide is CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)CN2N=C(C(F)(F)F)C3C4C(C)C4C(F)(F)C32)n1.

What is the InChIKey of N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide?

The InChIKey is KPCUTLQBYAMFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClF10N7O2S2/c1-18-28-30-34(40(49,50)51)54-57(35(30)39(47,48)31(18)28)16-27(59)53-26(14-19-12-20(42)15-21(43)13-19)32-23(7-6-22(52-32)10-11-37(2,3)61-4)24-8-9-25(41)29-33(24)58(17-38(44,45)46)55-36(29)56-62(5)60/h6-9,12-13,15,18,26,28,30-31,35H,14,16-17H2,1-5H3,(H,53,59)(H,55,56).

What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide?

N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide has a molecular weight of 936.34 g/mol, XLogP of 8.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide is sourced from PubChem (CID 170259234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).