N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide

C25H17ClN4O6 — CID 68956285

About N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide

N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide (PubChem CID 68956285) has the molecular formula C25H17ClN4O6 and a molecular weight of 504.89 g/mol. Its IUPAC name is N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide
• PubChem CID: 68956285
• Molecular Formula: C25H17ClN4O6
• Molecular Weight: 504.89 g/mol
• Exact Mass: 504.08
• IUPAC Name: N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide
• SMILES: COCOc1cc(Cl)ccc1-c1cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c(NC(=O)c2ccco2)n1
• InChI: InChI=1S/C25H17ClN4O6/c1-34-14-36-23-11-16(26)7-8-18(23)21-12-19(15-4-2-5-17(10-15)30(32)33)20(13-27)24(28-21)29-25(31)22-6-3-9-35-22/h2-12H,14H2,1H3,(H,28,29,31)
• InChIKey: PDLNRTWDNCJEOD-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 140.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.89
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide?

The IUPAC name of N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide (CID 68956285) is N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide.

What is the SMILES notation for N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide?

The canonical SMILES for N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide is COCOc1cc(Cl)ccc1-c1cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c(NC(=O)c2ccco2)n1.

What is the InChIKey of N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide?

The InChIKey is PDLNRTWDNCJEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O6/c1-34-14-36-23-11-16(26)7-8-18(23)21-12-19(15-4-2-5-17(10-15)30(32)33)20(13-27)24(28-21)29-25(31)22-6-3-9-35-22/h2-12H,14H2,1H3,(H,28,29,31).

What are the key properties of N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide?

N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide has a molecular weight of 504.89 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide is sourced from PubChem (CID 68956285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).