N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide

C29H21ClN4O — CID 94845723

About N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide

N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide (PubChem CID 94845723) has the molecular formula C29H21ClN4O and a molecular weight of 476.97 g/mol. Its IUPAC name is N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
• PubChem CID: 94845723
• Molecular Formula: C29H21ClN4O
• Molecular Weight: 476.97 g/mol
• Exact Mass: 476.14
• IUPAC Name: N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
• SMILES: O=C(N/N=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)c1ccccn1
• InChI: InChI=1S/C29H21ClN4O/c30-24-14-16-25(17-15-24)34-27(21-9-3-1-4-10-21)19-23(28(34)22-11-5-2-6-12-22)20-32-33-29(35)26-13-7-8-18-31-26/h1-20H,(H,33,35)/b32-20-
• InChIKey: JIOOIXOOQUOIKV-RGXNXFOYSA-N
• XLogP: 6.62
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.97
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide?

The IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide (CID 94845723) is N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide.

What is the SMILES notation for N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide?

The canonical SMILES for N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide is O=C(N/N=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)c1ccccn1.

What is the InChIKey of N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide?

The InChIKey is JIOOIXOOQUOIKV-RGXNXFOYSA-N. The full InChI is InChI=1S/C29H21ClN4O/c30-24-14-16-25(17-15-24)34-27(21-9-3-1-4-10-21)19-23(28(34)22-11-5-2-6-12-22)20-32-33-29(35)26-13-7-8-18-31-26/h1-20H,(H,33,35)/b32-20-.

What are the key properties of N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide?

N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide has a molecular weight of 476.97 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 94845723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).