ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate

C42H40ClF10N7O4S2 — CID 168915967

About ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate

ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate (PubChem CID 168915967) has the molecular formula C42H40ClF10N7O4S2 and a molecular weight of 996.39 g/mol. Its IUPAC name is ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate.

Molecular Properties

• Compound Name: ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate
• PubChem CID: 168915967
• Molecular Formula: C42H40ClF10N7O4S2
• Molecular Weight: 996.39 g/mol
• Exact Mass: 995.21
• IUPAC Name: ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate
• SMILES: CC.COC(=O)N(SC)c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)=O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)CC4)ccc(Cl)c12
• InChI: InChI=1S/C40H34ClF10N7O4S2.C2H6/c1-37(2,64(5)61)12-10-23-6-7-24(25-8-9-27(41)30-32(25)57(19-39(46,47)48)55-35(30)58(63-4)36(60)62-3)31(52-23)28(16-20-14-21(42)17-22(43)15-20)53-29(59)18-56-34-26(11-13-38(34,44)45)33(54-56)40(49,50)51;1-2/h6-9,14-15,17,28H,11,13,16,18-19H2,1-5H3,(H,53,59);1-2H3
• InChIKey: OXINUWMFXSAZAI-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.39
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate?

The IUPAC name of ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate (CID 168915967) is ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate.

What is the SMILES notation for ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate?

The canonical SMILES for ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate is CC.COC(=O)N(SC)c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)=O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)CC4)ccc(Cl)c12.

What is the InChIKey of ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate?

The InChIKey is OXINUWMFXSAZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34ClF10N7O4S2.C2H6/c1-37(2,64(5)61)12-10-23-6-7-24(25-8-9-27(41)30-32(25)57(19-39(46,47)48)55-35(30)58(63-4)36(60)62-3)31(52-23)28(16-20-14-21(42)17-22(43)15-20)53-29(59)18-56-34-26(11-13-38(34,44)45)33(54-56)40(49,50)51;1-2/h6-9,14-15,17,28H,11,13,16,18-19H2,1-5H3,(H,53,59);1-2H3.

What are the key properties of ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate?

ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate has a molecular weight of 996.39 g/mol, XLogP of 10.33, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate is sourced from PubChem (CID 168915967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).