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

C27H26ClN3O5 — CID 86297948

IUPAC4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid
SMILESCOc1cn(C(CC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C27H26ClN3O5/c1-27(2,3)13-22(25(33)30-19-9-6-16(7-10-19)26(34)35)31-15-23(36-4)21(12-24(31)32)20-11-18(28)8-5-17(20)14-29/h5-12,15,22H,13H2,1-4H3,(H,30,33)(H,34,35)
InChIKeyJQVBPYPYIBVMCC-UHFFFAOYSA-N
MW507.97 g/mol
LogP5.36
Rot. Bonds7

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

4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid (PubChem CID 86297948) has the molecular formula C27H26ClN3O5 and a molecular weight of 507.97 g/mol. Its IUPAC name is 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid
PubChem CID86297948
Molecular FormulaC27H26ClN3O5
Molecular Weight507.97 g/mol
Exact Mass507.16
IUPAC Name4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid
SMILESCOc1cn(C(CC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C27H26ClN3O5/c1-27(2,3)13-22(25(33)30-19-9-6-16(7-10-19)26(34)35)31-15-23(36-4)21(12-24(31)32)20-11-18(28)8-5-17(20)14-29/h5-12,15,22H,13H2,1-4H3,(H,30,33)(H,34,35)
InChIKeyJQVBPYPYIBVMCC-UHFFFAOYSA-N
XLogP5.36
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid (CID 86297948) is 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid is COc1cn(C(CC(C)(C)C)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]-4,4-dimethylpentanoyl]amino]benzoic acid?
The InChIKey is JQVBPYPYIBVMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O5/c1-27(2,3)13-22(25(33)30-19-9-6-16(7-10-19)26(34)35)31-15-23(36-4)21(12-24(31)32)20-11-18(28)8-5-17(20)14-29/h5-12,15,22H,13H2,1-4H3,(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]-4,4-dimethylpentanoyl]amino]benzoic acid?
4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dimethylpentanoyl]amino]benzoic acid has a molecular weight of 507.97 g/mol, XLogP of 5.36, 7 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]-4,4-dimethylpentanoyl]amino]benzoic acid is sourced from PubChem (CID 86297948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).