3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide

C33H33FN6O3 — CID 59510603

About 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide

3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide (PubChem CID 59510603) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
• PubChem CID: 59510603
• Molecular Formula: C33H33FN6O3
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.26
• IUPAC Name: 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
• SMILES: CNC(=O)c1ccc(C)c(-c2cnc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cccc(-n3cc(C)c4cc(F)ccc43)c2)c1
• InChI: InChI=1S/C33H33FN6O3/c1-19-9-10-23(32(42)36-5)14-26(19)29-16-37-30(38-31(41)21(3)35-4)33(43)40(29)18-22-7-6-8-25(13-22)39-17-20(2)27-15-24(34)11-12-28(27)39/h6-17,21,35H,18H2,1-5H3,(H,36,42)(H,37,38,41)/t21-/m0/s1
• InChIKey: MFKVZZREVZCFLM-NRFANRHFSA-N
• XLogP: 4.56
• TPSA: 110.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	4.56
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-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?

The IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide (CID 59510603) is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide.

What is the SMILES notation for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?

The canonical SMILES for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-c2cnc(NC(=O)[C@H](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-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?

The InChIKey is MFKVZZREVZCFLM-NRFANRHFSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-19-9-10-23(32(42)36-5)14-26(19)29-16-37-30(38-31(41)21(3)35-4)33(43)40(29)18-22-7-6-8-25(13-22)39-17-20(2)27-15-24(34)11-12-28(27)39/h6-17,21,35H,18H2,1-5H3,(H,36,42)(H,37,38,41)/t21-/m0/s1.

What are the key properties of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?

3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide has a molecular weight of 580.66 g/mol, XLogP of 4.56, 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-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 59510603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).