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

C23H24ClN5O2 — CID 127030121

IUPAC4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C23H24ClN5O2/c1-28-11-13-29(14-12-28)19-7-5-17(6-8-19)27-23(31)21-20(9-10-25-22(21)30)26-18-4-2-3-16(24)15-18/h2-10,15H,11-14H2,1H3,(H,27,31)(H2,25,26,30)
InChIKeyALCAVIPBOMZBAS-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.78
Rot. Bonds5

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

4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 127030121) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID127030121
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C23H24ClN5O2/c1-28-11-13-29(14-12-28)19-7-5-17(6-8-19)27-23(31)21-20(9-10-25-22(21)30)26-18-4-2-3-16(24)15-18/h2-10,15H,11-14H2,1H3,(H,27,31)(H2,25,26,30)
InChIKeyALCAVIPBOMZBAS-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-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 127030121) is 4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(Nc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of 4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is ALCAVIPBOMZBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-28-11-13-29(14-12-28)19-7-5-17(6-8-19)27-23(31)21-20(9-10-25-22(21)30)26-18-4-2-3-16(24)15-18/h2-10,15H,11-14H2,1H3,(H,27,31)(H2,25,26,30).
What are the key properties of 4-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
4-(3-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-(3-chloroanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 127030121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).