6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid

C28H25N5O4 — CID 166541005

IUPAC6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid
SMILESN#Cc1cc(-c2cc(=O)c(C(=O)O)cn2-c2ccc3nc(N4CCCC4)oc3c2)ccc1N1CCCC1
InChIInChI=1S/C28H25N5O4/c29-16-19-13-18(5-8-23(19)31-9-1-2-10-31)24-15-25(34)21(27(35)36)17-33(24)20-6-7-22-26(14-20)37-28(30-22)32-11-3-4-12-32/h5-8,13-15,17H,1-4,9-12H2,(H,35,36)
InChIKeyKRJVFFROQZRQFQ-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.42
Rot. Bonds5

About 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid

6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid (PubChem CID 166541005) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid
PubChem CID166541005
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid
SMILESN#Cc1cc(-c2cc(=O)c(C(=O)O)cn2-c2ccc3nc(N4CCCC4)oc3c2)ccc1N1CCCC1
InChIInChI=1S/C28H25N5O4/c29-16-19-13-18(5-8-23(19)31-9-1-2-10-31)24-15-25(34)21(27(35)36)17-33(24)20-6-7-22-26(14-20)37-28(30-22)32-11-3-4-12-32/h5-8,13-15,17H,1-4,9-12H2,(H,35,36)
InChIKeyKRJVFFROQZRQFQ-UHFFFAOYSA-N
XLogP4.42
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid (CID 166541005) is 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid is N#Cc1cc(-c2cc(=O)c(C(=O)O)cn2-c2ccc3nc(N4CCCC4)oc3c2)ccc1N1CCCC1.
What is the InChIKey of 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid?
The InChIKey is KRJVFFROQZRQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c29-16-19-13-18(5-8-23(19)31-9-1-2-10-31)24-15-25(34)21(27(35)36)17-33(24)20-6-7-22-26(14-20)37-28(30-22)32-11-3-4-12-32/h5-8,13-15,17H,1-4,9-12H2,(H,35,36).
What are the key properties of 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid?
6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid has a molecular weight of 495.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 166541005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).