trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid

C44H38ClF10N7O8S2 — CID 174082717

About trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 174082717) has the molecular formula C44H38ClF10N7O8S2 and a molecular weight of 1082.40 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 174082717
• Molecular Formula: C44H38ClF10N7O8S2
• Molecular Weight: 1082.40 g/mol
• Exact Mass: 1081.18
• IUPAC Name: trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid
• 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)[C@@H]3C[C@H]3C(=O)O)S(C)(=O)=O)nn(CC(F)(F)F)c12
• InChI: InChI=1S/C44H38ClF10N7O8S2/c1-20-17-42(48,49)37-32(20)36(44(53,54)55)58-60(37)18-31(63)57-30(14-21-12-22(46)15-23(47)13-21)34-25(7-6-24(56-34)10-11-41(2,3)71(4,67)68)26-8-9-29(45)33-35(26)61(19-43(50,51)52)59-38(33)62(72(5,69)70)39(64)27-16-28(27)40(65)66/h6-9,12-13,15,20,27-28,30H,14,16-19H2,1-5H3,(H,57,63)(H,65,66)/t20-,27+,28+,30-/m0/s1
• InChIKey: PTIZRYZTVSDBAL-AQHMOFSQSA-N
• XLogP: 7.69
• TPSA: 203.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.40
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid (CID 174082717) is trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid 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)[C@@H]3C[C@H]3C(=O)O)S(C)(=O)=O)nn(CC(F)(F)F)c12.

What is the InChIKey of trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is PTIZRYZTVSDBAL-AQHMOFSQSA-N. The full InChI is InChI=1S/C44H38ClF10N7O8S2/c1-20-17-42(48,49)37-32(20)36(44(53,54)55)58-60(37)18-31(63)57-30(14-21-12-22(46)15-23(47)13-21)34-25(7-6-24(56-34)10-11-41(2,3)71(4,67)68)26-8-9-29(45)33-35(26)61(19-43(50,51)52)59-38(33)62(72(5,69)70)39(64)27-16-28(27)40(65)66/h6-9,12-13,15,20,27-28,30H,14,16-19H2,1-5H3,(H,57,63)(H,65,66)/t20-,27+,28+,30-/m0/s1.

What are the key properties of trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid?

trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 1082.40 g/mol, XLogP of 7.69, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[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]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 174082717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).