phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate

C48H53ClF10N7O12PS2 — CID 174075735

About phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate

phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 174075735) has the molecular formula C48H53ClF10N7O12PS2 and a molecular weight of 1240.53 g/mol. Its IUPAC name is phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 174075735
• Molecular Formula: C48H53ClF10N7O12PS2
• Molecular Weight: 1240.53 g/mol
• Exact Mass: 1239.25
• IUPAC Name: phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate
• SMILES: C[C@@H]1c2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3cc(CCC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(N(C(=O)CCCN(C)C(=O)OCOP(=O)(O)O)S(C)(=O)=O)nn(CC(F)(F)F)c34)c2C(F)(F)[C@@H]1C
• InChI: InChI=1S/C48H53ClF10N7O12PS2/c1-25-26(2)47(55,56)42-38(25)41(48(57,58)59)61-64(42)22-36(67)60-35(20-28-17-29(50)21-30(51)18-28)33-19-27(14-15-45(3,4)80(6,73)74)10-11-31(33)32-12-13-34(49)39-40(32)65(23-46(52,53)54)62-43(39)66(81(7,75)76)37(68)9-8-16-63(5)44(69)77-24-78-79(70,71)72/h10-13,17-19,21,25-26,35H,8-9,14-16,20,22-24H2,1-7H3,(H,60,67)(H2,70,71,72)/t25-,26+,35-/m0/s1
• InChIKey: ARUNVRBVVNLGNL-XUKQSAIQSA-N
• XLogP: 9.32
• TPSA: 249.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.53
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate?

The IUPAC name of phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate (CID 174075735) is phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate.

What is the SMILES notation for phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate?

The canonical SMILES for phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate is C[C@@H]1c2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3cc(CCC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(N(C(=O)CCCN(C)C(=O)OCOP(=O)(O)O)S(C)(=O)=O)nn(CC(F)(F)F)c34)c2C(F)(F)[C@@H]1C.

What is the InChIKey of phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is ARUNVRBVVNLGNL-XUKQSAIQSA-N. The full InChI is InChI=1S/C48H53ClF10N7O12PS2/c1-25-26(2)47(55,56)42-38(25)41(48(57,58)59)61-64(42)22-36(67)60-35(20-28-17-29(50)21-30(51)18-28)33-19-27(14-15-45(3,4)80(6,73)74)10-11-31(33)32-12-13-34(49)39-40(32)65(23-46(52,53)54)62-43(39)66(81(7,75)76)37(68)9-8-16-63(5)44(69)77-24-78-79(70,71)72/h10-13,17-19,21,25-26,35H,8-9,14-16,20,22-24H2,1-7H3,(H,60,67)(H2,70,71,72)/t25-,26+,35-/m0/s1.

What are the key properties of phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate?

phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 1240.53 g/mol, XLogP of 9.32, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for phosphonooxymethyl N-[4-[[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]-4-(3-methyl-3-methylsulfonylbutyl)phenyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 174075735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).