methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate

C36H30ClF10N7O5S — CID 174084877

About methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate

methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate (PubChem CID 174084877) has the molecular formula C36H30ClF10N7O5S and a molecular weight of 898.18 g/mol. Its IUPAC name is methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate.

Molecular Properties

• Compound Name: methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate
• PubChem CID: 174084877
• Molecular Formula: C36H30ClF10N7O5S
• Molecular Weight: 898.18 g/mol
• Exact Mass: 897.16
• IUPAC Name: methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate
• SMILES: COC(=O)N(c1nn(CC(F)(F)F)c2c(-c3ccc(C)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@H](C)C4)ccc(Cl)c12)S(C)(=O)=O
• InChI: InChI=1S/C36H30ClF10N7O5S/c1-16-9-23-30(36(45,46)47)50-52(31(23)35(16,43)44)14-26(55)49-25(12-18-10-19(38)13-20(39)11-18)28-21(6-5-17(2)48-28)22-7-8-24(37)27-29(22)53(15-34(40,41)42)51-32(27)54(33(56)59-3)60(4,57)58/h5-8,10-11,13,16,25H,9,12,14-15H2,1-4H3,(H,49,55)/t16-,25+/m1/s1
• InChIKey: OVHFALLWGLJJQZ-CPJLOUKISA-N
• XLogP: 8.03
• TPSA: 141.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.18
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate (CID 174084877) is methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate.

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

The canonical SMILES for methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate is COC(=O)N(c1nn(CC(F)(F)F)c2c(-c3ccc(C)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@H](C)C4)ccc(Cl)c12)S(C)(=O)=O.

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

The InChIKey is OVHFALLWGLJJQZ-CPJLOUKISA-N. The full InChI is InChI=1S/C36H30ClF10N7O5S/c1-16-9-23-30(36(45,46)47)50-52(31(23)35(16,43)44)14-26(55)49-25(12-18-10-19(38)13-20(39)11-18)28-21(6-5-17(2)48-28)22-7-8-24(37)27-29(22)53(15-34(40,41)42)51-32(27)54(33(56)59-3)60(4,57)58/h5-8,10-11,13,16,25H,9,12,14-15H2,1-4H3,(H,49,55)/t16-,25+/m1/s1.

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

methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate has a molecular weight of 898.18 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 174084877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).