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]oxypropanoic acid;ethane

C44H42ClF10N7O7S2 — CID 168915807

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]oxypropanoic 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]oxypropanoic acid;ethane (PubChem CID 168915807) has the molecular formula C44H42ClF10N7O7S2 and a molecular weight of 1070.43 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]oxypropanoic 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]oxypropanoic acid;ethane
• PubChem CID: 168915807
• Molecular Formula: C44H42ClF10N7O7S2
• Molecular Weight: 1070.43 g/mol
• Exact Mass: 1069.21
• 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]oxypropanoic acid;ethane
• SMILES: CC.CS(=O)N(C(=O)OCCC(=O)O)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/C42H36ClF10N7O7S2.C2H6/c1-39(2,68(3)65)12-9-24-5-6-25(26-7-8-28(43)32-34(26)59(20-41(48,49)50)57-37(32)60(69(4)66)38(64)67-14-11-31(62)63)33(54-24)29(17-21-15-22(44)18-23(45)16-21)55-30(61)19-58-36-27(10-13-40(36,46)47)35(56-58)42(51,52)53;1-2/h5-8,15-16,18,29H,10-11,13-14,17,19-20H2,1-4H3,(H,55,61)(H,62,63);1-2H3
• InChIKey: RTAHAORLMXABFP-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 178.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.43
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]oxypropanoic 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]oxypropanoic acid;ethane (CID 168915807) 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]oxypropanoic 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]oxypropanoic 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]oxypropanoic acid;ethane is CC.CS(=O)N(C(=O)OCCC(=O)O)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]oxypropanoic acid;ethane?

The InChIKey is RTAHAORLMXABFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36ClF10N7O7S2.C2H6/c1-39(2,68(3)65)12-9-24-5-6-25(26-7-8-28(43)32-34(26)59(20-41(48,49)50)57-37(32)60(69(4)66)38(64)67-14-11-31(62)63)33(54-24)29(17-21-15-22(44)18-23(45)16-21)55-30(61)19-58-36-27(10-13-40(36,46)47)35(56-58)42(51,52)53;1-2/h5-8,15-16,18,29H,10-11,13-14,17,19-20H2,1-4H3,(H,55,61)(H,62,63);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]oxypropanoic 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]oxypropanoic acid;ethane has a molecular weight of 1070.43 g/mol, XLogP of 9.19, 14 rotatable bonds, 2 hydrogen bond donors, and 11 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]oxypropanoic acid;ethane is sourced from PubChem (CID 168915807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).