4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide

C23H24ClN5O2 — CID 127030122

IUPAC4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ccc(Cl)cc4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C23H24ClN5O2/c1-28-12-14-29(15-13-28)19-8-6-18(7-9-19)27-23(31)21-20(10-11-25-22(21)30)26-17-4-2-16(24)3-5-17/h2-11H,12-15H2,1H3,(H,27,31)(H2,25,26,30)
InChIKeyKAVQLSKBSJOJAR-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.78
Rot. Bonds5

About 4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide

4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 127030122) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID127030122
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ccc(Cl)cc4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C23H24ClN5O2/c1-28-12-14-29(15-13-28)19-8-6-18(7-9-19)27-23(31)21-20(10-11-25-22(21)30)26-17-4-2-16(24)3-5-17/h2-11H,12-15H2,1H3,(H,27,31)(H2,25,26,30)
InChIKeyKAVQLSKBSJOJAR-UHFFFAOYSA-N
XLogP3.78
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 127030122) is 4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(Nc4ccc(Cl)cc4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of 4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is KAVQLSKBSJOJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-28-12-14-29(15-13-28)19-8-6-18(7-9-19)27-23(31)21-20(10-11-25-22(21)30)26-17-4-2-16(24)3-5-17/h2-11H,12-15H2,1H3,(H,27,31)(H2,25,26,30).
What are the key properties of 4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 437.93 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 127030122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).