3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide

C32H31FN6O3 — CID 67319051

About 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide

3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide (PubChem CID 67319051) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide
• PubChem CID: 67319051
• Molecular Formula: C32H31FN6O3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.24
• IUPAC Name: 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(-c2cnc(NC(=O)C(C)NC)c(=O)n2Cc2cccc(-n3cc(C)c4cc(F)ccc43)c2)c1
• InChI: InChI=1S/C32H31FN6O3/c1-19-17-38(27-12-11-24(33)15-26(19)27)25-10-5-7-21(13-25)18-39-28(22-8-6-9-23(14-22)31(41)35-4)16-36-29(32(39)42)37-30(40)20(2)34-3/h5-17,20,34H,18H2,1-4H3,(H,35,41)(H,36,37,40)
• InChIKey: FGZRGSNHRDWKEU-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 110.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide?

The IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide (CID 67319051) is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide.

What is the SMILES notation for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide?

The canonical SMILES for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cnc(NC(=O)C(C)NC)c(=O)n2Cc2cccc(-n3cc(C)c4cc(F)ccc43)c2)c1.

What is the InChIKey of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide?

The InChIKey is FGZRGSNHRDWKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-19-17-38(27-12-11-24(33)15-26(19)27)25-10-5-7-21(13-25)18-39-28(22-8-6-9-23(14-22)31(41)35-4)16-36-29(32(39)42)37-30(40)20(2)34-3/h5-17,20,34H,18H2,1-4H3,(H,35,41)(H,36,37,40).

What are the key properties of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide?

3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide has a molecular weight of 566.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 67319051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).