2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide

C28H31ClN6O5S — CID 177211388

About 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide

2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide (PubChem CID 177211388) has the molecular formula C28H31ClN6O5S and a molecular weight of 599.11 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
• PubChem CID: 177211388
• Molecular Formula: C28H31ClN6O5S
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.18
• IUPAC Name: 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
• SMILES: CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(C(=O)NS(=O)(=O)NC)cc2)C1
• InChI: InChI=1S/C28H31ClN6O5S/c1-17(2)20-7-5-6-8-22(20)28(27(38)33-23-14-32-24(29)13-21(23)26(37)30-3)15-35(16-28)19-11-9-18(10-12-19)25(36)34-41(39,40)31-4/h5-14,17,31H,15-16H2,1-4H3,(H,30,37)(H,33,38)(H,34,36)
• InChIKey: XOOLWSMWGLHOLP-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 149.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide (CID 177211388) is 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(C(=O)NS(=O)(=O)NC)cc2)C1.

What is the InChIKey of 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?

The InChIKey is XOOLWSMWGLHOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O5S/c1-17(2)20-7-5-6-8-22(20)28(27(38)33-23-14-32-24(29)13-21(23)26(37)30-3)15-35(16-28)19-11-9-18(10-12-19)25(36)34-41(39,40)31-4/h5-14,17,31H,15-16H2,1-4H3,(H,30,37)(H,33,38)(H,34,36).

What are the key properties of 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?

2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide has a molecular weight of 599.11 g/mol, XLogP of 2.81, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 177211388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).