N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide

C26H23ClN4O3S — CID 171501529

About N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide

N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 171501529) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide
• PubChem CID: 171501529
• Molecular Formula: C26H23ClN4O3S
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide
• SMILES: Cc1cc2ccc(CN(C(=O)c3ccc(C4CC4)nc3)c3cccnc3S(C)(=O)=O)cc2nc1Cl
• InChI: InChI=1S/C26H23ClN4O3S/c1-16-12-19-6-5-17(13-22(19)30-24(16)27)15-31(23-4-3-11-28-25(23)35(2,33)34)26(32)20-9-10-21(29-14-20)18-7-8-18/h3-6,9-14,18H,7-8,15H2,1-2H3
• InChIKey: ZENRZIGXLWSRBT-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide?

The IUPAC name of N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide (CID 171501529) is N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide?

The canonical SMILES for N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide is Cc1cc2ccc(CN(C(=O)c3ccc(C4CC4)nc3)c3cccnc3S(C)(=O)=O)cc2nc1Cl.

What is the InChIKey of N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide?

The InChIKey is ZENRZIGXLWSRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c1-16-12-19-6-5-17(13-22(19)30-24(16)27)15-31(23-4-3-11-28-25(23)35(2,33)34)26(32)20-9-10-21(29-14-20)18-7-8-18/h3-6,9-14,18H,7-8,15H2,1-2H3.

What are the key properties of N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide?

N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 507.02 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 171501529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).