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

C47H51ClF10N8O7S2 — CID 174084556

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

N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide (PubChem CID 174084556) has the molecular formula C47H51ClF10N8O7S2 and a molecular weight of 1129.54 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide.

Molecular Properties

• Compound Name: N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide
• PubChem CID: 174084556
• Molecular Formula: C47H51ClF10N8O7S2
• Molecular Weight: 1129.54 g/mol
• Exact Mass: 1128.29
• IUPAC Name: N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide
• SMILES: C[C@@H]1c2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(CCC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(N(C(=O)CCN5CCOCC5)S(C)(=O)=O)nn(CC(F)(F)F)c34)c2C(F)(F)[C@@H]1C
• InChI: InChI=1S/C47H51ClF10N8O7S2/c1-25-26(2)46(54,55)42-37(25)41(47(56,57)58)61-64(42)23-35(67)60-34(21-27-19-28(49)22-29(50)20-27)39-31(8-7-30(59-39)11-13-44(3,4)74(5,69)70)32-9-10-33(48)38-40(32)65(24-45(51,52)53)62-43(38)66(75(6,71)72)36(68)12-14-63-15-17-73-18-16-63/h7-10,19-20,22,25-26,34H,11-18,21,23-24H2,1-6H3,(H,60,67)/t25-,26+,34-/m0/s1
• InChIKey: PQJDBBBJZWPSOM-SCZOVYFASA-N
• XLogP: 8.52
• TPSA: 178.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.54
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide (CID 174084556) is N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide.

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

The canonical SMILES for N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide is C[C@@H]1c2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(CCC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(N(C(=O)CCN5CCOCC5)S(C)(=O)=O)nn(CC(F)(F)F)c34)c2C(F)(F)[C@@H]1C.

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

The InChIKey is PQJDBBBJZWPSOM-SCZOVYFASA-N. The full InChI is InChI=1S/C47H51ClF10N8O7S2/c1-25-26(2)46(54,55)42-37(25)41(47(56,57)58)61-64(42)23-35(67)60-34(21-27-19-28(49)22-29(50)20-27)39-31(8-7-30(59-39)11-13-44(3,4)74(5,69)70)32-9-10-33(48)38-40(32)65(24-45(51,52)53)62-43(38)66(75(6,71)72)36(68)12-14-63-15-17-73-18-16-63/h7-10,19-20,22,25-26,34H,11-18,21,23-24H2,1-6H3,(H,60,67)/t25-,26+,34-/m0/s1.

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

N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide has a molecular weight of 1129.54 g/mol, XLogP of 8.52, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S,5R)-6,6-difluoro-4,5-dimethyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 174084556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).