[[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid

C54H55ClF10N8O14P2S2 — CID 174076283

About [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid

[[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid (PubChem CID 174076283) has the molecular formula C54H55ClF10N8O14P2S2 and a molecular weight of 1391.59 g/mol. Its IUPAC name is [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid.

Molecular Properties

• Compound Name: [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid
• PubChem CID: 174076283
• Molecular Formula: C54H55ClF10N8O14P2S2
• Molecular Weight: 1391.59 g/mol
• Exact Mass: 1390.23
• IUPAC Name: [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid
• SMILES: Cc1cc(CC(=O)NCP(=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](C)C5)ccc(Cl)c23)S(C)(=O)=O)c(OP(=O)(O)O)c1
• InChI: InChI=1S/C54H55ClF10N8O14P2S2/c1-27-15-30(21-40(74)66-26-88(77,78)79)44(39(16-27)87-89(80,81)82)50(3,4)23-42(76)73(91(8,85)86)49-43-37(55)12-11-35(46(43)72(70-49)25-52(58,59)60)34-10-9-33(13-14-51(5,6)90(7,83)84)67-45(34)38(20-29-18-31(56)22-32(57)19-29)68-41(75)24-71-48-36(17-28(2)53(48,61)62)47(69-71)54(63,64)65/h9-12,15-16,18-19,22,28,38H,17,20-21,23-26H2,1-8H3,(H,66,74)(H,68,75)(H2,77,78,79)(H2,80,81,82)/t28-,38+/m1/s1
• InChIKey: KQYHFPJPQZMRAJ-OIVXELCOSA-N
• XLogP: 8.60
• TPSA: 319.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1391.59
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid?

The IUPAC name of [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid (CID 174076283) is [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid.

What is the SMILES notation for [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid?

The canonical SMILES for [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid is Cc1cc(CC(=O)NCP(=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](C)C5)ccc(Cl)c23)S(C)(=O)=O)c(OP(=O)(O)O)c1.

What is the InChIKey of [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid?

The InChIKey is KQYHFPJPQZMRAJ-OIVXELCOSA-N. The full InChI is InChI=1S/C54H55ClF10N8O14P2S2/c1-27-15-30(21-40(74)66-26-88(77,78)79)44(39(16-27)87-89(80,81)82)50(3,4)23-42(76)73(91(8,85)86)49-43-37(55)12-11-35(46(43)72(70-49)25-52(58,59)60)34-10-9-33(13-14-51(5,6)90(7,83)84)67-45(34)38(20-29-18-31(56)22-32(57)19-29)68-41(75)24-71-48-36(17-28(2)53(48,61)62)47(69-71)54(63,64)65/h9-12,15-16,18-19,22,28,38H,17,20-21,23-26H2,1-8H3,(H,66,74)(H,68,75)(H2,77,78,79)(H2,80,81,82)/t28-,38+/m1/s1.

What are the key properties of [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid?

[[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid has a molecular weight of 1391.59 g/mol, XLogP of 8.60, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[2-[4-[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-5-methyl-3-phosphonooxyphenyl]acetyl]amino]methylphosphonic acid is sourced from PubChem (CID 174076283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).