2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

C31H34FN5O4S — CID 174548975

About 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 174548975) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• PubChem CID: 174548975
• Molecular Formula: C31H34FN5O4S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.23
• IUPAC Name: 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• SMILES: CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(CN(C)S(C)(=O)=O)cc3)n2)c1F
• InChI: InChI=1S/C31H34FN5O4S/c1-5-6-10-22-11-7-8-12-24(22)30(38)35-26-14-9-13-25(28(26)32)27-20-36(2)31(39)29(34-27)33-23-17-15-21(16-18-23)19-37(3)42(4,40)41/h7-9,11-18,20H,5-6,10,19H2,1-4H3,(H,33,34)(H,35,38)
• InChIKey: XIKIBZVMGSRJNH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 174548975) is 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

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

The canonical SMILES for 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is CCCCc1ccccc1C(=O)Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(CN(C)S(C)(=O)=O)cc3)n2)c1F.

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

The InChIKey is XIKIBZVMGSRJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c1-5-6-10-22-11-7-8-12-24(22)30(38)35-26-14-9-13-25(28(26)32)27-20-36(2)31(39)29(34-27)33-23-17-15-21(16-18-23)19-37(3)42(4,40)41/h7-9,11-18,20H,5-6,10,19H2,1-4H3,(H,33,34)(H,35,38).

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

2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 591.71 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-N-[2-fluoro-3-[4-methyl-6-[4-[[methyl(methylsulfonyl)amino]methyl]anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 174548975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).