(3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid

C46H42ClF10N8O15PS2 — CID 168835542

About (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid

(3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid (PubChem CID 168835542) has the molecular formula C46H42ClF10N8O15PS2 and a molecular weight of 1267.42 g/mol. Its IUPAC name is (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid
• PubChem CID: 168835542
• Molecular Formula: C46H42ClF10N8O15PS2
• Molecular Weight: 1267.42 g/mol
• Exact Mass: 1266.15
• IUPAC Name: (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid
• SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)O[C@H](CNC(=O)OCOP(=O)(O)O)CC(=O)O)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
• InChI: InChI=1S/C46H42ClF10N8O15PS2/c1-43(2,82(3,74)75)10-9-24-5-6-26(36(59-24)31(13-21-11-22(48)14-23(49)12-21)60-32(66)18-63-39-34(38(61-63)46(55,56)57)28-16-29(28)45(39,53)54)27-7-8-30(47)35-37(27)64(19-44(50,51)52)62-40(35)65(83(4,76)77)42(70)80-25(15-33(67)68)17-58-41(69)78-20-79-81(71,72)73/h5-8,11-12,14,25,28-29,31H,13,15-20H2,1-4H3,(H,58,69)(H,60,66)(H,67,68)(H2,71,72,73)/t25-,28-,29+,31-/m0/s1
• InChIKey: ZPBFXPWJWNZSHG-MIFNPMPNSA-N
• XLogP: 6.83
• TPSA: 317.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.42
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid?

The IUPAC name of (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid (CID 168835542) is (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid.

What is the SMILES notation for (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid?

The canonical SMILES for (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)O[C@H](CNC(=O)OCOP(=O)(O)O)CC(=O)O)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O.

What is the InChIKey of (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid?

The InChIKey is ZPBFXPWJWNZSHG-MIFNPMPNSA-N. The full InChI is InChI=1S/C46H42ClF10N8O15PS2/c1-43(2,82(3,74)75)10-9-24-5-6-26(36(59-24)31(13-21-11-22(48)14-23(49)12-21)60-32(66)18-63-39-34(38(61-63)46(55,56)57)28-16-29(28)45(39,53)54)27-7-8-30(47)35-37(27)64(19-44(50,51)52)62-40(35)65(83(4,76)77)42(70)80-25(15-33(67)68)17-58-41(69)78-20-79-81(71,72)73/h5-8,11-12,14,25,28-29,31H,13,15-20H2,1-4H3,(H,58,69)(H,60,66)(H,67,68)(H2,71,72,73)/t25-,28-,29+,31-/m0/s1.

What are the key properties of (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid?

(3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid has a molecular weight of 1267.42 g/mol, XLogP of 6.83, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[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]-methylsulfonylcarbamoyl]oxy-4-(phosphonooxymethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 168835542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).