5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide

C27H28ClN5O3 — CID 177211164

About 5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide

5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide (PubChem CID 177211164) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is 5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
• PubChem CID: 177211164
• Molecular Formula: C27H28ClN5O3
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.19
• IUPAC Name: 5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
• SMILES: CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(C(N)=O)cc2)C1
• InChI: InChI=1S/C27H28ClN5O3/c1-16(2)19-6-4-5-7-21(19)27(14-33(15-27)18-10-8-17(9-11-18)24(29)34)26(36)32-22-13-31-23(28)12-20(22)25(35)30-3/h4-13,16H,14-15H2,1-3H3,(H2,29,34)(H,30,35)(H,32,36)
• InChIKey: CYFZWWVWRLUNCV-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide (CID 177211164) is 5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide.

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

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

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

The InChIKey is CYFZWWVWRLUNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-16(2)19-6-4-5-7-21(19)27(14-33(15-27)18-10-8-17(9-11-18)24(29)34)26(36)32-22-13-31-23(28)12-20(22)25(35)30-3/h4-13,16H,14-15H2,1-3H3,(H2,29,34)(H,30,35)(H,32,36).

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

5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide has a molecular weight of 506.01 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 177211164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).