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

C25H27ClN6O3 — CID 177211075

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

2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide (PubChem CID 177211075) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
• PubChem CID: 177211075
• Molecular Formula: C25H27ClN6O3
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.18
• IUPAC Name: 2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
• SMILES: CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2cnc(CO)cn2)C1
• InChI: InChI=1S/C25H27ClN6O3/c1-15(2)17-6-4-5-7-19(17)25(13-32(14-25)22-11-28-16(12-33)9-30-22)24(35)31-20-10-29-21(26)8-18(20)23(34)27-3/h4-11,15,33H,12-14H2,1-3H3,(H,27,34)(H,31,35)
• InChIKey: AWJJFPRBTOXSOU-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
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-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide?

The IUPAC name of 2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide (CID 177211075) is 2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide.

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

The canonical SMILES for 2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2cnc(CO)cn2)C1.

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

The InChIKey is AWJJFPRBTOXSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-15(2)17-6-4-5-7-19(17)25(13-32(14-25)22-11-28-16(12-33)9-30-22)24(35)31-20-10-29-21(26)8-18(20)23(34)27-3/h4-11,15,33H,12-14H2,1-3H3,(H,27,34)(H,31,35).

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

2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 177211075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).