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

C23H26ClF3N4O3 — CID 177210899

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

2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide (PubChem CID 177210899) has the molecular formula C23H26ClF3N4O3 and a molecular weight of 498.93 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
• PubChem CID: 177210899
• Molecular Formula: C23H26ClF3N4O3
• Molecular Weight: 498.93 g/mol
• Exact Mass: 498.16
• IUPAC Name: 2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
• SMILES: CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(CC(O)C(F)(F)F)C1
• InChI: InChI=1S/C23H26ClF3N4O3/c1-13(2)14-6-4-5-7-16(14)22(11-31(12-22)10-18(32)23(25,26)27)21(34)30-17-9-29-19(24)8-15(17)20(33)28-3/h4-9,13,18,32H,10-12H2,1-3H3,(H,28,33)(H,30,34)
• InChIKey: HAZPPYALTFLYKY-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.93
LogP ≤ 5	3.33
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 2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide (CID 177210899) is 2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide.

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

The canonical SMILES for 2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(CC(O)C(F)(F)F)C1.

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

The InChIKey is HAZPPYALTFLYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O3/c1-13(2)14-6-4-5-7-16(14)22(11-31(12-22)10-18(32)23(25,26)27)21(34)30-17-9-29-19(24)8-15(17)20(33)28-3/h4-9,13,18,32H,10-12H2,1-3H3,(H,28,33)(H,30,34).

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

2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide has a molecular weight of 498.93 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 177210899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).