3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid

C27H23FN4O4 — CID 66720137

IUPAC3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid
SMILESCCC(c1ccccc1)C(NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1)C(=O)C(=O)O
InChIInChI=1S/C27H23FN4O4/c1-2-20(17-7-4-3-5-8-17)23(24(33)27(35)36)30-26(34)21-9-6-15-29-25(21)32-16-14-22(31-32)18-10-12-19(28)13-11-18/h3-16,20,23H,2H2,1H3,(H,30,34)(H,35,36)
InChIKeyMLGDWOFSJBIZQG-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.02
Rot. Bonds9

About 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid

3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid (PubChem CID 66720137) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid.

Molecular Properties

Compound Name3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid
PubChem CID66720137
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid
SMILESCCC(c1ccccc1)C(NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1)C(=O)C(=O)O
InChIInChI=1S/C27H23FN4O4/c1-2-20(17-7-4-3-5-8-17)23(24(33)27(35)36)30-26(34)21-9-6-15-29-25(21)32-16-14-22(31-32)18-10-12-19(28)13-11-18/h3-16,20,23H,2H2,1H3,(H,30,34)(H,35,36)
InChIKeyMLGDWOFSJBIZQG-UHFFFAOYSA-N
XLogP4.02
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic 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 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid?
The IUPAC name of 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid (CID 66720137) is 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid.
What is the SMILES notation for 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid?
The canonical SMILES for 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid is CCC(c1ccccc1)C(NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1)C(=O)C(=O)O.
What is the InChIKey of 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid?
The InChIKey is MLGDWOFSJBIZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-2-20(17-7-4-3-5-8-17)23(24(33)27(35)36)30-26(34)21-9-6-15-29-25(21)32-16-14-22(31-32)18-10-12-19(28)13-11-18/h3-16,20,23H,2H2,1H3,(H,30,34)(H,35,36).
What are the key properties of 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid?
3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid has a molecular weight of 486.50 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid is sourced from PubChem (CID 66720137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).