3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane

C46H44ClF10N7O6S2 — CID 168916106

About 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane

3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane (PubChem CID 168916106) has the molecular formula C46H44ClF10N7O6S2 and a molecular weight of 1080.47 g/mol. Its IUPAC name is 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane
• PubChem CID: 168916106
• Molecular Formula: C46H44ClF10N7O6S2
• Molecular Weight: 1080.47 g/mol
• Exact Mass: 1079.23
• IUPAC Name: 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane
• SMILES: CC.CS(=O)N(C(=O)C1CC(C(=O)O)C1)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/C44H38ClF10N7O6S2.C2H6/c1-41(2,69(3)67)11-9-26-5-6-27(28-7-8-30(45)33-35(28)61(20-43(50,51)52)59-38(33)62(70(4)68)39(64)22-16-23(17-22)40(65)66)34(56-26)31(15-21-13-24(46)18-25(47)14-21)57-32(63)19-60-37-29(10-12-42(37,48)49)36(58-60)44(53,54)55;1-2/h5-8,13-14,18,22-23,31H,10,12,15-17,19-20H2,1-4H3,(H,57,63)(H,65,66);1-2H3
• InChIKey: VGKRSJTZWVRBRO-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 169.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.47
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane?

The IUPAC name of 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane (CID 168916106) is 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane.

What is the SMILES notation for 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane?

The canonical SMILES for 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane is CC.CS(=O)N(C(=O)C1CC(C(=O)O)C1)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 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane?

The InChIKey is VGKRSJTZWVRBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38ClF10N7O6S2.C2H6/c1-41(2,69(3)67)11-9-26-5-6-27(28-7-8-30(45)33-35(28)61(20-43(50,51)52)59-38(33)62(70(4)68)39(64)22-16-23(17-22)40(65)66)34(56-26)31(15-21-13-24(46)18-25(47)14-21)57-32(63)19-60-37-29(10-12-42(37,48)49)36(58-60)44(53,54)55;1-2/h5-8,13-14,18,22-23,31H,10,12,15-17,19-20H2,1-4H3,(H,57,63)(H,65,66);1-2H3.

What are the key properties of 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane?

3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane has a molecular weight of 1080.47 g/mol, XLogP of 9.22, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[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]-methylsulfinylcarbamoyl]cyclobutane-1-carboxylic acid;ethane is sourced from PubChem (CID 168916106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).