N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide

C29H35FN4O3 — CID 159050930

About N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide

N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide (PubChem CID 159050930) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide
• PubChem CID: 159050930
• Molecular Formula: C29H35FN4O3
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.27
• IUPAC Name: N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide
• SMILES: CCCCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)cc(F)c2C)c1=O
• InChI: InChI=1S/C29H35FN4O3/c1-5-6-9-16-37-25-11-8-7-10-22(25)29(3,4)33-26-28(36)34(15-14-31-26)24-18-20(17-23(30)19(24)2)27(35)32-21-12-13-21/h7-8,10-11,14-15,17-18,21H,5-6,9,12-13,16H2,1-4H3,(H,31,33)(H,32,35)
• InChIKey: JXGHCGAWZXNHAW-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide?

The IUPAC name of N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide (CID 159050930) is N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide?

The canonical SMILES for N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide is CCCCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)cc(F)c2C)c1=O.

What is the InChIKey of N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide?

The InChIKey is JXGHCGAWZXNHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-5-6-9-16-37-25-11-8-7-10-22(25)29(3,4)33-26-28(36)34(15-14-31-26)24-18-20(17-23(30)19(24)2)27(35)32-21-12-13-21/h7-8,10-11,14-15,17-18,21H,5-6,9,12-13,16H2,1-4H3,(H,31,33)(H,32,35).

What are the key properties of N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide?

N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide has a molecular weight of 506.62 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide is sourced from PubChem (CID 159050930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).