2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide

C24H22ClN3O2 — CID 44578670

IUPAC2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(Cl)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C24H22ClN3O2/c1-15-2-9-20(28-24(30)19-10-11-26-22(25)12-19)13-21(15)17-5-7-18(8-6-17)23(29)27-14-16-3-4-16/h2,5-13,16H,3-4,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyAKNCGPVDTHDMNT-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.10
Rot. Bonds6

About 2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide

2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 44578670) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID44578670
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(Cl)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C24H22ClN3O2/c1-15-2-9-20(28-24(30)19-10-11-26-22(25)12-19)13-21(15)17-5-7-18(8-6-17)23(29)27-14-16-3-4-16/h2,5-13,16H,3-4,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyAKNCGPVDTHDMNT-UHFFFAOYSA-N
XLogP5.10
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide (CID 44578670) is 2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1.
What is the InChIKey of 2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is AKNCGPVDTHDMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-15-2-9-20(28-24(30)19-10-11-26-22(25)12-19)13-21(15)17-5-7-18(8-6-17)23(29)27-14-16-3-4-16/h2,5-13,16H,3-4,14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?
2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 419.91 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 44578670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).