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

C31H29F2N5O4 — CID 59510595

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

3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide (PubChem CID 59510595) has the molecular formula C31H29F2N5O4 and a molecular weight of 573.60 g/mol. Its IUPAC name is 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
• PubChem CID: 59510595
• Molecular Formula: C31H29F2N5O4
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.22
• IUPAC Name: 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)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)n2Cc2cc(F)cc(C(=O)c3ccc(F)cc3)c2)c1
• InChI: InChI=1S/C31H29F2N5O4/c1-17-5-6-21(30(41)35-4)14-25(17)26-15-36-28(37-29(40)18(2)34-3)31(42)38(26)16-19-11-22(13-24(33)12-19)27(39)20-7-9-23(32)10-8-20/h5-15,18,34H,16H2,1-4H3,(H,35,41)(H,36,37,40)/t18-/m0/s1
• InChIKey: MPXBOWQSARYXCP-SFHVURJKSA-N
• XLogP: 3.68
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?

The IUPAC name of 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide (CID 59510595) is 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide.

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

The canonical SMILES for 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)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)n2Cc2cc(F)cc(C(=O)c3ccc(F)cc3)c2)c1.

What is the InChIKey of 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?

The InChIKey is MPXBOWQSARYXCP-SFHVURJKSA-N. The full InChI is InChI=1S/C31H29F2N5O4/c1-17-5-6-21(30(41)35-4)14-25(17)26-15-36-28(37-29(40)18(2)34-3)31(42)38(26)16-19-11-22(13-24(33)12-19)27(39)20-7-9-23(32)10-8-20/h5-15,18,34H,16H2,1-4H3,(H,35,41)(H,36,37,40)/t18-/m0/s1.

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

3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide has a molecular weight of 573.60 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 59510595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).