2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid

C25H28N4O4 — CID 118978478

IUPAC2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid
SMILESCOc1cn(C(Cc2ccn(C)n2)(C(=O)O)C(C)(C)C)c(=O)cc1-c1cc(C)ccc1C#N
InChIInChI=1S/C25H28N4O4/c1-16-7-8-17(14-26)19(11-16)20-12-22(30)29(15-21(20)33-6)25(23(31)32,24(2,3)4)13-18-9-10-28(5)27-18/h7-12,15H,13H2,1-6H3,(H,31,32)
InChIKeyBBMNCZVOCQXLHO-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid

2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid (PubChem CID 118978478) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid
PubChem CID118978478
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid
SMILESCOc1cn(C(Cc2ccn(C)n2)(C(=O)O)C(C)(C)C)c(=O)cc1-c1cc(C)ccc1C#N
InChIInChI=1S/C25H28N4O4/c1-16-7-8-17(14-26)19(11-16)20-12-22(30)29(15-21(20)33-6)25(23(31)32,24(2,3)4)13-18-9-10-28(5)27-18/h7-12,15H,13H2,1-6H3,(H,31,32)
InChIKeyBBMNCZVOCQXLHO-UHFFFAOYSA-N
XLogP3.51
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid?
The IUPAC name of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid (CID 118978478) is 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid is COc1cn(C(Cc2ccn(C)n2)(C(=O)O)C(C)(C)C)c(=O)cc1-c1cc(C)ccc1C#N.
What is the InChIKey of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid?
The InChIKey is BBMNCZVOCQXLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-7-8-17(14-26)19(11-16)20-12-22(30)29(15-21(20)33-6)25(23(31)32,24(2,3)4)13-18-9-10-28(5)27-18/h7-12,15H,13H2,1-6H3,(H,31,32).
What are the key properties of 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid?
2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 118978478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).