2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid

C43H42ClF10N8O10PS2 — CID 168916009

About 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid

2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid (PubChem CID 168916009) has the molecular formula C43H42ClF10N8O10PS2 and a molecular weight of 1151.40 g/mol. Its IUPAC name is 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid.

Molecular Properties

• Compound Name: 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid
• PubChem CID: 168916009
• Molecular Formula: C43H42ClF10N8O10PS2
• Molecular Weight: 1151.40 g/mol
• Exact Mass: 1150.17
• IUPAC Name: 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid
• SMILES: C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2CC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)=O)ccc1-c1ccc(Cl)c2c(N(C(=O)NCCOP(=O)(O)O)S(C)=O)nn(CC(F)(F)F)c12.O=CO
• InChI: InChI=1S/C42H40ClF10N8O8PS2.CH2O2/c1-21-18-40(46,47)36-31(21)35(42(51,52)53)57-59(36)19-30(62)56-29(16-22-14-23(44)17-24(45)15-22)33-26(7-6-25(55-33)10-11-39(2,3)71(4)67)27-8-9-28(43)32-34(27)60(20-41(48,49)50)58-37(32)61(72(5)68)38(63)54-12-13-69-70(64,65)66;2-1-3/h6-9,14-15,17,21,29H,12-13,16,18-20H2,1-5H3,(H,54,63)(H,56,62)(H2,64,65,66);1H,(H,2,3)/t21-,29?,71?,72?;/m0./s1
• InChIKey: XWDOCZBZAFNFAD-XRCJKLLOSA-N
• XLogP: 7.63
• TPSA: 248.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.40
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid?

The IUPAC name of 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid (CID 168916009) is 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid.

What is the SMILES notation for 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid?

The canonical SMILES for 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid is C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2CC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)=O)ccc1-c1ccc(Cl)c2c(N(C(=O)NCCOP(=O)(O)O)S(C)=O)nn(CC(F)(F)F)c12.O=CO.

What is the InChIKey of 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid?

The InChIKey is XWDOCZBZAFNFAD-XRCJKLLOSA-N. The full InChI is InChI=1S/C42H40ClF10N8O8PS2.CH2O2/c1-21-18-40(46,47)36-31(21)35(42(51,52)53)57-59(36)19-30(62)56-29(16-22-14-23(44)17-24(45)15-22)33-26(7-6-25(55-33)10-11-39(2,3)71(4)67)27-8-9-28(43)32-34(27)60(20-41(48,49)50)58-37(32)61(72(5)68)38(63)54-12-13-69-70(64,65)66;2-1-3/h6-9,14-15,17,21,29H,12-13,16,18-20H2,1-5H3,(H,54,63)(H,56,62)(H2,64,65,66);1H,(H,2,3)/t21-,29?,71?,72?;/m0./s1.

What are the key properties of 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid?

2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid has a molecular weight of 1151.40 g/mol, XLogP of 7.63, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-chloro-7-[2-[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-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid is sourced from PubChem (CID 168916009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).