5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid

C25H25FN4O3 — CID 53094152

IUPAC5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1cccc(N2CCN(c3ncc(NC(=O)c4ccccc4F)cc3C(=O)O)CC2C)c1
InChIInChI=1S/C25H25FN4O3/c1-16-6-5-7-19(12-16)30-11-10-29(15-17(30)2)23-21(25(32)33)13-18(14-27-23)28-24(31)20-8-3-4-9-22(20)26/h3-9,12-14,17H,10-11,15H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyODONMRMFPUSCEM-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.19
Rot. Bonds5

About 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid

5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 53094152) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID53094152
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1cccc(N2CCN(c3ncc(NC(=O)c4ccccc4F)cc3C(=O)O)CC2C)c1
InChIInChI=1S/C25H25FN4O3/c1-16-6-5-7-19(12-16)30-11-10-29(15-17(30)2)23-21(25(32)33)13-18(14-27-23)28-24(31)20-8-3-4-9-22(20)26/h3-9,12-14,17H,10-11,15H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyODONMRMFPUSCEM-UHFFFAOYSA-N
XLogP4.19
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 53094152) is 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccccc4F)cc3C(=O)O)CC2C)c1.
What is the InChIKey of 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ODONMRMFPUSCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-16-6-5-7-19(12-16)30-11-10-29(15-17(30)2)23-21(25(32)33)13-18(14-27-23)28-24(31)20-8-3-4-9-22(20)26/h3-9,12-14,17H,10-11,15H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorobenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).