4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid

C114H98Cl4N10O25S — CID 160999930

IUPAC4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid
SMILESCOc1cn(C(Cc2ccno2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2nccs2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn([C@@H](Cc2cnn(C)c2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn([C@H](Cc2cnn(C)c2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/2C29H26ClN3O6.C28H23ClN2O7.C28H23ClN2O6S/c2*1-17(34)22-9-8-21(30)12-23(22)24-13-28(36)33(16-27(24)39-3)25(10-19-14-31-32(2)15-19)26(35)11-18-4-6-20(7-5-18)29(37)38;1-16(32)21-8-7-19(29)12-22(21)23-14-27(34)31(15-26(23)37-2)24(13-20-9-10-30-38-20)25(33)11-17-3-5-18(6-4-17)28(35)36;1-16(32)20-8-7-19(29)12-21(20)22-13-27(34)31(15-25(22)37-2)23(14-26-30-9-10-38-26)24(33)11-17-3-5-18(6-4-17)28(35)36/h2*4-9,12-16,25H,10-11H2,1-3H3,(H,37,38);3-10,12,14-15,24H,11,13H2,1-2H3,(H,35,36);3-10,12-13,15,23H,11,14H2,1-2H3,(H,35,36)/t2*25-;;/m10../s1
InChIKeyTVSUKQKHYVLSDV-LWQVCEPJSA-N
MW2181.96 g/mol
LogP18.61
Rot. Bonds40

About 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid

4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid (PubChem CID 160999930) has the molecular formula C114H98Cl4N10O25S and a molecular weight of 2181.96 g/mol. Its IUPAC name is 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid
PubChem CID160999930
Molecular FormulaC114H98Cl4N10O25S
Molecular Weight2181.96 g/mol
Exact Mass2178.52
IUPAC Name4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid
SMILESCOc1cn(C(Cc2ccno2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2nccs2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn([C@@H](Cc2cnn(C)c2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn([C@H](Cc2cnn(C)c2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/2C29H26ClN3O6.C28H23ClN2O7.C28H23ClN2O6S/c2*1-17(34)22-9-8-21(30)12-23(22)24-13-28(36)33(16-27(24)39-3)25(10-19-14-31-32(2)15-19)26(35)11-18-4-6-20(7-5-18)29(37)38;1-16(32)21-8-7-19(29)12-22(21)23-14-27(34)31(15-26(23)37-2)24(13-20-9-10-30-38-20)25(33)11-17-3-5-18(6-4-17)28(35)36;1-16(32)20-8-7-19(29)12-21(20)22-13-27(34)31(15-25(22)37-2)23(14-26-30-9-10-38-26)24(33)11-17-3-5-18(6-4-17)28(35)36/h2*4-9,12-16,25H,10-11H2,1-3H3,(H,37,38);3-10,12,14-15,24H,11,13H2,1-2H3,(H,35,36);3-10,12-13,15,23H,11,14H2,1-2H3,(H,35,36)/t2*25-;;/m10../s1
InChIKeyTVSUKQKHYVLSDV-LWQVCEPJSA-N
XLogP18.61
TPSA485.24 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002181.96
LogP ≤ 518.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid?
The IUPAC name of 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid (CID 160999930) is 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid?
The canonical SMILES for 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid is COc1cn(C(Cc2ccno2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2nccs2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn([C@@H](Cc2cnn(C)c2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn([C@H](Cc2cnn(C)c2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid?
The InChIKey is TVSUKQKHYVLSDV-LWQVCEPJSA-N. The full InChI is InChI=1S/2C29H26ClN3O6.C28H23ClN2O7.C28H23ClN2O6S/c2*1-17(34)22-9-8-21(30)12-23(22)24-13-28(36)33(16-27(24)39-3)25(10-19-14-31-32(2)15-19)26(35)11-18-4-6-20(7-5-18)29(37)38;1-16(32)21-8-7-19(29)12-22(21)23-14-27(34)31(15-26(23)37-2)24(13-20-9-10-30-38-20)25(33)11-17-3-5-18(6-4-17)28(35)36;1-16(32)20-8-7-19(29)12-21(20)22-13-27(34)31(15-25(22)37-2)23(14-26-30-9-10-38-26)24(33)11-17-3-5-18(6-4-17)28(35)36/h2*4-9,12-16,25H,10-11H2,1-3H3,(H,37,38);3-10,12,14-15,24H,11,13H2,1-2H3,(H,35,36);3-10,12-13,15,23H,11,14H2,1-2H3,(H,35,36)/t2*25-;;/m10../s1.
What are the key properties of 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid?
4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid has a molecular weight of 2181.96 g/mol, XLogP of 18.61, 40 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1,2-oxazol-5-yl)-2-oxobutyl]benzoic acid;4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(1,3-thiazol-2-yl)butyl]benzoic acid is sourced from PubChem (CID 160999930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).