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

C25H25FN4O3 — CID 53009334

IUPAC2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESCc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccc(F)cc4)cc3C(=O)O)CC2)c1
InChIInChI=1S/C25H25FN4O3/c1-16-3-4-17(2)22(13-16)29-9-11-30(12-10-29)23-21(25(32)33)14-20(15-27-23)28-24(31)18-5-7-19(26)8-6-18/h3-8,13-15H,9-12H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyQCFWMJLMCCXNEB-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.11
Rot. Bonds5

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

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 53009334) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID53009334
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESCc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccc(F)cc4)cc3C(=O)O)CC2)c1
InChIInChI=1S/C25H25FN4O3/c1-16-3-4-17(2)22(13-16)29-9-11-30(12-10-29)23-21(25(32)33)14-20(15-27-23)28-24(31)18-5-7-19(26)8-6-18/h3-8,13-15H,9-12H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyQCFWMJLMCCXNEB-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid (CID 53009334) is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid is Cc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccc(F)cc4)cc3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is QCFWMJLMCCXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-16-3-4-17(2)22(13-16)29-9-11-30(12-10-29)23-21(25(32)33)14-20(15-27-23)28-24(31)18-5-7-19(26)8-6-18/h3-8,13-15H,9-12H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53009334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).