2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide

C26H31ClN4O3 — CID 177211255

About 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide

2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide (PubChem CID 177211255) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
• PubChem CID: 177211255
• Molecular Formula: C26H31ClN4O3
• Molecular Weight: 483.01 g/mol
• Exact Mass: 482.21
• IUPAC Name: 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
• SMILES: CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(C2CC3(COC3)C2)C1
• InChI: InChI=1S/C26H31ClN4O3/c1-16(2)18-6-4-5-7-20(18)26(12-31(13-26)17-9-25(10-17)14-34-15-25)24(33)30-21-11-29-22(27)8-19(21)23(32)28-3/h4-8,11,16-17H,9-10,12-15H2,1-3H3,(H,28,32)(H,30,33)
• InChIKey: LTKGSQHYALGGCY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.01
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
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-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide (CID 177211255) is 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(C2CC3(COC3)C2)C1.

What is the InChIKey of 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?

The InChIKey is LTKGSQHYALGGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-16(2)18-6-4-5-7-20(18)26(12-31(13-26)17-9-25(10-17)14-34-15-25)24(33)30-21-11-29-22(27)8-19(21)23(32)28-3/h4-8,11,16-17H,9-10,12-15H2,1-3H3,(H,28,32)(H,30,33).

What are the key properties of 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?

2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide has a molecular weight of 483.01 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 177211255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).