N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide

C27H22Cl2N4O3 — CID 175513036

About N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide

N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide (PubChem CID 175513036) has the molecular formula C27H22Cl2N4O3 and a molecular weight of 521.40 g/mol. Its IUPAC name is N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide
• PubChem CID: 175513036
• Molecular Formula: C27H22Cl2N4O3
• Molecular Weight: 521.40 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide
• SMILES: CNCc1ccc(-c2nccc(-c3cccc(NC(=O)c4ccc(C=O)cn4)c3Cl)c2Cl)cc1OC
• InChI: InChI=1S/C27H22Cl2N4O3/c1-30-14-18-8-7-17(12-23(18)36-2)26-25(29)20(10-11-31-26)19-4-3-5-21(24(19)28)33-27(35)22-9-6-16(15-34)13-32-22/h3-13,15,30H,14H2,1-2H3,(H,33,35)
• InChIKey: QYUPFKYPZNPLTG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide (CID 175513036) is N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide is CNCc1ccc(-c2nccc(-c3cccc(NC(=O)c4ccc(C=O)cn4)c3Cl)c2Cl)cc1OC.

What is the InChIKey of N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide?

The InChIKey is QYUPFKYPZNPLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3/c1-30-14-18-8-7-17(12-23(18)36-2)26-25(29)20(10-11-31-26)19-4-3-5-21(24(19)28)33-27(35)22-9-6-16(15-34)13-32-22/h3-13,15,30H,14H2,1-2H3,(H,33,35).

What are the key properties of N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide?

N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide has a molecular weight of 521.40 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]phenyl]-5-formylpyridine-2-carboxamide is sourced from PubChem (CID 175513036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).