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

C24H22ClFN4O3 — CID 53094142

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1
InChIInChI=1S/C24H22ClFN4O3/c1-15-6-7-16(25)12-21(15)29-8-10-30(11-9-29)22-19(24(32)33)13-17(14-27-22)28-23(31)18-4-2-3-5-20(18)26/h2-7,12-14H,8-11H2,1H3,(H,28,31)(H,32,33)
InChIKeyFHHAVGHJJZNRPD-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.46
Rot. Bonds5

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

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 53094142) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID53094142
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1
InChIInChI=1S/C24H22ClFN4O3/c1-15-6-7-16(25)12-21(15)29-8-10-30(11-9-29)22-19(24(32)33)13-17(14-27-22)28-23(31)18-4-2-3-5-20(18)26/h2-7,12-14H,8-11H2,1H3,(H,28,31)(H,32,33)
InChIKeyFHHAVGHJJZNRPD-UHFFFAOYSA-N
XLogP4.46
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid (CID 53094142) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid is Cc1ccc(Cl)cc1N1CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is FHHAVGHJJZNRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-15-6-7-16(25)12-21(15)29-8-10-30(11-9-29)22-19(24(32)33)13-17(14-27-22)28-23(31)18-4-2-3-5-20(18)26/h2-7,12-14H,8-11H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 468.92 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).