N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide

C26H20Cl2N4O5 — CID 168812575

About N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide

N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide (PubChem CID 168812575) has the molecular formula C26H20Cl2N4O5 and a molecular weight of 539.38 g/mol. Its IUPAC name is N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide
• PubChem CID: 168812575
• Molecular Formula: C26H20Cl2N4O5
• Molecular Weight: 539.38 g/mol
• Exact Mass: 538.08
• IUPAC Name: N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide
• SMILES: COc1cc(C(=O)Nc2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)c(=O)n(C)n1
• InChI: InChI=1S/C26H20Cl2N4O5/c1-32-26(35)18(12-21(31-32)36-2)24(34)29-20-9-5-7-16(23(20)28)15-6-4-8-17(22(15)27)19-11-10-14(13-33)25(30-19)37-3/h4-13H,1-3H3,(H,29,34)
• InChIKey: DXWZIIHYWFZPKR-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide (CID 168812575) is N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide is COc1cc(C(=O)Nc2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)c(=O)n(C)n1.

What is the InChIKey of N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide?

The InChIKey is DXWZIIHYWFZPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O5/c1-32-26(35)18(12-21(31-32)36-2)24(34)29-20-9-5-7-16(23(20)28)15-6-4-8-17(22(15)27)19-11-10-14(13-33)25(30-19)37-3/h4-13H,1-3H3,(H,29,34).

What are the key properties of N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide?

N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide has a molecular weight of 539.38 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-6-methoxy-2-methyl-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 168812575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).