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

C46H45ClF10N8O7S2 — CID 174084924

About N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide (PubChem CID 174084924) has the molecular formula C46H45ClF10N8O7S2 and a molecular weight of 1111.48 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide
• PubChem CID: 174084924
• Molecular Formula: C46H45ClF10N8O7S2
• Molecular Weight: 1111.48 g/mol
• Exact Mass: 1110.24
• IUPAC Name: N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide
• SMILES: C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1-c1ccc(Cl)c2c(N(C(=O)CCN3CCOCC3)S(C)(=O)=O)nn(CC(F)(F)F)c12
• InChI: InChI=1S/C46H45ClF10N8O7S2/c1-25-22-44(50,51)41-36(25)40(46(55,56)57)60-63(41)23-34(66)59-33(20-26-18-27(48)21-28(49)19-26)38-30(7-6-29(58-38)10-12-43(2,3)73(4,68)69)31-8-9-32(47)37-39(31)64(24-45(52,53)54)61-42(37)65(74(5,70)71)35(67)11-13-62-14-16-72-17-15-62/h6-9,18-19,21,25,33H,11,13-17,20,22-24H2,1-5H3,(H,59,66)/t25-,33-/m0/s1
• InChIKey: ZMRNEATVLSPJKK-JQJBXXCASA-N
• XLogP: 7.70
• TPSA: 178.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.48
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide (CID 174084924) is N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide is C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1-c1ccc(Cl)c2c(N(C(=O)CCN3CCOCC3)S(C)(=O)=O)nn(CC(F)(F)F)c12.

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

The InChIKey is ZMRNEATVLSPJKK-JQJBXXCASA-N. The full InChI is InChI=1S/C46H45ClF10N8O7S2/c1-25-22-44(50,51)41-36(25)40(46(55,56)57)60-63(41)23-34(66)59-33(20-26-18-27(48)21-28(49)19-26)38-30(7-6-29(58-38)10-12-43(2,3)73(4,68)69)31-8-9-32(47)37-39(31)64(24-45(52,53)54)61-42(37)65(74(5,70)71)35(67)11-13-62-14-16-72-17-15-62/h6-9,18-19,21,25,33H,11,13-17,20,22-24H2,1-5H3,(H,59,66)/t25-,33-/m0/s1.

What are the key properties of N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide has a molecular weight of 1111.48 g/mol, XLogP of 7.70, 14 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)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 174084924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).