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

C23H20ClFN4O3 — CID 53009314

IUPAC2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCN(c3ccccc3Cl)CC2)c(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C23H20ClFN4O3/c24-19-3-1-2-4-20(19)28-9-11-29(12-10-28)21-18(23(31)32)13-17(14-26-21)27-22(30)15-5-7-16(25)8-6-15/h1-8,13-14H,9-12H2,(H,27,30)(H,31,32)
InChIKeyVGXNYKMBYAOONW-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.15
Rot. Bonds5

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

2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 53009314) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID53009314
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCN(c3ccccc3Cl)CC2)c(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C23H20ClFN4O3/c24-19-3-1-2-4-20(19)28-9-11-29(12-10-28)21-18(23(31)32)13-17(14-26-21)27-22(30)15-5-7-16(25)8-6-15/h1-8,13-14H,9-12H2,(H,27,30)(H,31,32)
InChIKeyVGXNYKMBYAOONW-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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Related Compounds

4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
Bisanilinopyrimidine, 6c
CID 70702135
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
3-{4-(Anilinocarbonyl)-1-[3-chloro-5-(ethoxycarbonyl)pyridin-2-yl]piperazin-2-yl}propanoic acid
CID 68842714
3-[[4-(2-Chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 71462371
2-[2-[(4-Aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxylic acid
CID 66937174
Brd5529
CID 83288403
Bisanilinopyrimidine, 6o
CID 70702143
5-[(4-Chlorobenzoyl)amino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 16033198
Ethyl 5-chloro-6-(4-{[(2-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751999

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid (CID 53009314) is 2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid is O=C(Nc1cnc(N2CCN(c3ccccc3Cl)CC2)c(C(=O)O)c1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is VGXNYKMBYAOONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c24-19-3-1-2-4-20(19)28-9-11-29(12-10-28)21-18(23(31)32)13-17(14-26-21)27-22(30)15-5-7-16(25)8-6-15/h1-8,13-14H,9-12H2,(H,27,30)(H,31,32).
What are the key properties of 2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]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 2-[4-(2-chlorophenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53009314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).