5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid

C23H20ClFN4O3 — CID 53009347

IUPAC5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCN(c3ccc(F)cc3)CC2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClFN4O3/c24-16-3-1-15(2-4-16)22(30)27-18-13-20(23(31)32)21(26-14-18)29-11-9-28(10-12-29)19-7-5-17(25)6-8-19/h1-8,13-14H,9-12H2,(H,27,30)(H,31,32)
InChIKeyIPKATMIIGFCAQY-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.15
Rot. Bonds5

About 5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid

5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 53009347) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID53009347
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCN(c3ccc(F)cc3)CC2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClFN4O3/c24-16-3-1-15(2-4-16)22(30)27-18-13-20(23(31)32)21(26-14-18)29-11-9-28(10-12-29)19-7-5-17(25)6-8-19/h1-8,13-14H,9-12H2,(H,27,30)(H,31,32)
InChIKeyIPKATMIIGFCAQY-UHFFFAOYSA-N
XLogP4.15
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 53009347) is 5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid is O=C(Nc1cnc(N2CCN(c3ccc(F)cc3)CC2)c(C(=O)O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IPKATMIIGFCAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c24-16-3-1-15(2-4-16)22(30)27-18-13-20(23(31)32)21(26-14-18)29-11-9-28(10-12-29)19-7-5-17(25)6-8-19/h1-8,13-14H,9-12H2,(H,27,30)(H,31,32).
What are the key properties of 5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 454.89 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 53009347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).