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

C35H38FN5O4 — CID 66895282

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

4-tert-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 66895282) has the molecular formula C35H38FN5O4 and a molecular weight of 611.72 g/mol. Its IUPAC name is 4-tert-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: 4-tert-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
• PubChem CID: 66895282
• Molecular Formula: C35H38FN5O4
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.29
• IUPAC Name: 4-tert-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide
• SMILES: Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(C(=O)N3CCC(CO)CC3)cc2)c1=O
• InChI: InChI=1S/C35H38FN5O4/c1-35(2,3)25-12-8-23(9-13-25)32(43)39-28-7-5-6-27(30(28)36)29-20-40(4)34(45)31(38-29)37-26-14-10-24(11-15-26)33(44)41-18-16-22(21-42)17-19-41/h5-15,20,22,42H,16-19,21H2,1-4H3,(H,37,38)(H,39,43)
• InChIKey: FYLZRTBWLVNQIX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-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 4-tert-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide (CID 66895282) is 4-tert-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 4-tert-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 4-tert-butyl-N-[2-fluoro-3-[6-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]anilino]-4-methyl-5-oxopyrazin-2-yl]phenyl]benzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(C(=O)N3CCC(CO)CC3)cc2)c1=O.

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

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

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

4-tert-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 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-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 66895282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).