4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid

C27H24ClN3O5 — CID 86297950

IUPAC4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid
SMILESCOc1cn(C(CC2CCC2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C27H24ClN3O5/c1-36-24-15-31(25(32)13-22(24)21-12-19(28)8-5-18(21)14-29)23(11-16-3-2-4-16)26(33)30-20-9-6-17(7-10-20)27(34)35/h5-10,12-13,15-16,23H,2-4,11H2,1H3,(H,30,33)(H,34,35)
InChIKeyBXIDJSNINHKLLQ-UHFFFAOYSA-N
MW505.96 g/mol
LogP5.12
Rot. Bonds8

About 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid

4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid (PubChem CID 86297950) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid
PubChem CID86297950
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC Name4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid
SMILESCOc1cn(C(CC2CCC2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C27H24ClN3O5/c1-36-24-15-31(25(32)13-22(24)21-12-19(28)8-5-18(21)14-29)23(11-16-3-2-4-16)26(33)30-20-9-6-17(7-10-20)27(34)35/h5-10,12-13,15-16,23H,2-4,11H2,1H3,(H,30,33)(H,34,35)
InChIKeyBXIDJSNINHKLLQ-UHFFFAOYSA-N
XLogP5.12
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid
CID 122550214
4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid
CID 123955765
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid
CID 134323704
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane
CID 142296022
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid
CID 138656593
(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane
CID 145050270
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
CID 134323491
(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-[4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]butanamide
CID 137001959
(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 121246116
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methyl-2-oxohexyl]benzoic acid
CID 148908170
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728
4-chloro-2-[5-methoxy-1-[1-(4-methoxycyclohexyl)propan-2-yl]-2-oxo-4-pyridinyl]benzonitrile
CID 152716565

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid (CID 86297950) is 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid is COc1cn(C(CC2CCC2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid?
The InChIKey is BXIDJSNINHKLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-36-24-15-31(25(32)13-22(24)21-12-19(28)8-5-18(21)14-29)23(11-16-3-2-4-16)26(33)30-20-9-6-17(7-10-20)27(34)35/h5-10,12-13,15-16,23H,2-4,11H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid?
4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid has a molecular weight of 505.96 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 86297950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).