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

C40H38ClF10N7O2S2 — CID 178178073

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

N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane (PubChem CID 178178073) has the molecular formula C40H38ClF10N7O2S2 and a molecular weight of 938.36 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane
• PubChem CID: 178178073
• Molecular Formula: C40H38ClF10N7O2S2
• Molecular Weight: 938.36 g/mol
• Exact Mass: 937.21
• IUPAC Name: N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane
• SMILES: CC.CSNc1nn(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/C38H32ClF10N7O2S2.C2H6/c1-35(2,60(4)58)11-9-22-5-6-23(24-7-8-26(39)29-31(24)56(18-37(44,45)46)53-34(29)54-59-3)30(50-22)27(15-19-13-20(40)16-21(41)14-19)51-28(57)17-55-33-25(10-12-36(33,42)43)32(52-55)38(47,48)49;1-2/h5-8,13-14,16,27H,10,12,15,17-18H2,1-4H3,(H,51,57)(H,53,54);1-2H3
• InChIKey: MQICFMUXRQFDCV-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.36
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane (CID 178178073) is N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane.

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

The canonical SMILES for N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane is CC.CSNc1nn(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 N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane?

The InChIKey is MQICFMUXRQFDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClF10N7O2S2.C2H6/c1-35(2,60(4)58)11-9-22-5-6-23(24-7-8-26(39)29-31(24)56(18-37(44,45)46)53-34(29)54-59-3)30(50-22)27(15-19-13-20(40)16-21(41)14-19)51-28(57)17-55-33-25(10-12-36(33,42)43)32(52-55)38(47,48)49;1-2/h5-8,13-14,16,27H,10,12,15,17-18H2,1-4H3,(H,51,57)(H,53,54);1-2H3.

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

N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane has a molecular weight of 938.36 g/mol, XLogP of 10.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane is sourced from PubChem (CID 178178073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).