N-[1-[3-[4-chloro-3-[methylcarbamoyl(methylsulfinyl)amino]-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

C42H41ClF10N8O4S2 — CID 168915953

About N-[1-[3-[4-chloro-3-[methylcarbamoyl(methylsulfinyl)amino]-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-[methylcarbamoyl(methylsulfinyl)amino]-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 168915953) has the molecular formula C42H41ClF10N8O4S2 and a molecular weight of 1011.41 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-[methylcarbamoyl(methylsulfinyl)amino]-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-[methylcarbamoyl(methylsulfinyl)amino]-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: 168915953
• Molecular Formula: C42H41ClF10N8O4S2
• Molecular Weight: 1011.41 g/mol
• Exact Mass: 1010.22
• IUPAC Name: N-[1-[3-[4-chloro-3-[methylcarbamoyl(methylsulfinyl)amino]-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.CNC(=O)N(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)S(C)=O
• InChI: InChI=1S/C40H35ClF10N8O4S2.C2H6/c1-37(2,64(4)62)12-10-23-6-7-24(25-8-9-27(41)30-32(25)58(19-39(46,47)48)56-35(30)59(65(5)63)36(61)52-3)31(53-23)28(16-20-14-21(42)17-22(43)15-20)54-29(60)18-57-34-26(11-13-38(34,44)45)33(55-57)40(49,50)51;1-2/h6-9,14-15,17,28H,11,13,16,18-19H2,1-5H3,(H,52,61)(H,54,60);1-2H3
• InChIKey: LTSGTIGZGZYUIW-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 144.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.41
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[methylcarbamoyl(methylsulfinyl)amino]-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-[methylcarbamoyl(methylsulfinyl)amino]-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 168915953) is N-[1-[3-[4-chloro-3-[methylcarbamoyl(methylsulfinyl)amino]-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-[methylcarbamoyl(methylsulfinyl)amino]-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-[methylcarbamoyl(methylsulfinyl)amino]-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.CNC(=O)N(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)S(C)=O.

What is the InChIKey of N-[1-[3-[4-chloro-3-[methylcarbamoyl(methylsulfinyl)amino]-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 LTSGTIGZGZYUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35ClF10N8O4S2.C2H6/c1-37(2,64(4)62)12-10-23-6-7-24(25-8-9-27(41)30-32(25)58(19-39(46,47)48)56-35(30)59(65(5)63)36(61)52-3)31(53-23)28(16-20-14-21(42)17-22(43)15-20)54-29(60)18-57-34-26(11-13-38(34,44)45)33(55-57)40(49,50)51;1-2/h6-9,14-15,17,28H,11,13,16,18-19H2,1-5H3,(H,52,61)(H,54,60);1-2H3.

What are the key properties of N-[1-[3-[4-chloro-3-[methylcarbamoyl(methylsulfinyl)amino]-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-[methylcarbamoyl(methylsulfinyl)amino]-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 1011.41 g/mol, XLogP of 8.92, 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-[methylcarbamoyl(methylsulfinyl)amino]-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 168915953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).