2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide

C35H38FN5O4 — CID 174563969

About 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide

2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 174563969) has the molecular formula C35H38FN5O4 and a molecular weight of 611.72 g/mol. Its IUPAC name is 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
• PubChem CID: 174563969
• Molecular Formula: C35H38FN5O4
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.29
• IUPAC Name: 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
• SMILES: CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCC(CO)CC4)cc3)n2)c1F
• InChI: InChI=1S/C35H38FN5O4/c1-3-4-8-24-9-5-6-10-27(24)33(43)39-29-12-7-11-28(31(29)36)30-21-40(2)35(45)32(38-30)37-26-15-13-25(14-16-26)34(44)41-19-17-23(22-42)18-20-41/h5-7,9-16,21,23,42H,3-4,8,17-20,22H2,1-2H3,(H,37,38)(H,39,43)
• InChIKey: GQJPOANMBUNHSP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?

The IUPAC name of 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide (CID 174563969) is 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide.

What is the SMILES notation for 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?

The canonical SMILES for 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCC(CO)CC4)cc3)n2)c1F.

What is the InChIKey of 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?

The InChIKey is GQJPOANMBUNHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O4/c1-3-4-8-24-9-5-6-10-27(24)33(43)39-29-12-7-11-28(31(29)36)30-21-40(2)35(45)32(38-30)37-26-15-13-25(14-16-26)34(44)41-19-17-23(22-42)18-20-41/h5-7,9-16,21,23,42H,3-4,8,17-20,22H2,1-2H3,(H,37,38)(H,39,43).

What are the key properties of 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide?

2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 611.72 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 174563969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).