[2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid

C52H50ClF10N7O13P2S2 — CID 168825995

About [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid

[2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid (PubChem CID 168825995) has the molecular formula C52H50ClF10N7O13P2S2 and a molecular weight of 1332.52 g/mol. Its IUPAC name is [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid
• PubChem CID: 168825995
• Molecular Formula: C52H50ClF10N7O13P2S2
• Molecular Weight: 1332.52 g/mol
• Exact Mass: 1331.19
• IUPAC Name: [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid
• SMILES: Cc1cc(CP(=O)(O)O)c(C(C)(C)CC(=O)N(c2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(C)(=O)=O)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)S(C)(=O)=O)c(OP(=O)(O)O)c1
• InChI: InChI=1S/C52H50ClF10N7O13P2S2/c1-25-14-27(23-84(73,74)75)42(37(15-25)83-85(76,77)78)48(2,3)21-39(72)70(87(7,81)82)47-41-35(53)11-10-32(44(41)69(67-47)24-50(56,57)58)31-9-8-30(12-13-49(4,5)86(6,79)80)64-43(31)36(18-26-16-28(54)19-29(55)17-26)65-38(71)22-68-46-40(45(66-68)52(61,62)63)33-20-34(33)51(46,59)60/h8-11,14-17,19,33-34,36H,18,20-24H2,1-7H3,(H,65,71)(H2,73,74,75)(H2,76,77,78)/t33-,34+,36-/m0/s1
• InChIKey: XTKRWAJDTKQASQ-LFBNJJMOSA-N
• XLogP: 9.41
• TPSA: 290.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.52
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid?

The IUPAC name of [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid (CID 168825995) is [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid.

What is the SMILES notation for [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid?

The canonical SMILES for [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid is Cc1cc(CP(=O)(O)O)c(C(C)(C)CC(=O)N(c2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(C)(=O)=O)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)S(C)(=O)=O)c(OP(=O)(O)O)c1.

What is the InChIKey of [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid?

The InChIKey is XTKRWAJDTKQASQ-LFBNJJMOSA-N. The full InChI is InChI=1S/C52H50ClF10N7O13P2S2/c1-25-14-27(23-84(73,74)75)42(37(15-25)83-85(76,77)78)48(2,3)21-39(72)70(87(7,81)82)47-41-35(53)11-10-32(44(41)69(67-47)24-50(56,57)58)31-9-8-30(12-13-49(4,5)86(6,79)80)64-43(31)36(18-26-16-28(54)19-29(55)17-26)65-38(71)22-68-46-40(45(66-68)52(61,62)63)33-20-34(33)51(46,59)60/h8-11,14-17,19,33-34,36H,18,20-24H2,1-7H3,(H,65,71)(H2,73,74,75)(H2,76,77,78)/t33-,34+,36-/m0/s1.

What are the key properties of [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid?

[2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid has a molecular weight of 1332.52 g/mol, XLogP of 9.41, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]methylphosphonic acid is sourced from PubChem (CID 168825995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).