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

C31H27F4N5O4 — CID 59510596

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

3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide (PubChem CID 59510596) has the molecular formula C31H27F4N5O4 and a molecular weight of 609.58 g/mol. Its IUPAC name is 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide
• PubChem CID: 59510596
• Molecular Formula: C31H27F4N5O4
• Molecular Weight: 609.58 g/mol
• Exact Mass: 609.20
• IUPAC Name: 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C31H27F4N5O4/c1-17(36-2)28(42)39-27-30(44)40(25(15-38-27)20-5-4-6-21(13-20)29(43)37-3)16-18-11-22(14-23(12-18)31(33,34)35)26(41)19-7-9-24(32)10-8-19/h4-15,17,36H,16H2,1-3H3,(H,37,43)(H,38,39,42)/t17-/m0/s1
• InChIKey: AKVZUUIJBWJNSF-KRWDZBQOSA-N
• XLogP: 4.25
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide (CID 59510596) is 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide.

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

The canonical SMILES for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1.

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

The InChIKey is AKVZUUIJBWJNSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H27F4N5O4/c1-17(36-2)28(42)39-27-30(44)40(25(15-38-27)20-5-4-6-21(13-20)29(43)37-3)16-18-11-22(14-23(12-18)31(33,34)35)26(41)19-7-9-24(32)10-8-19/h4-15,17,36H,16H2,1-3H3,(H,37,43)(H,38,39,42)/t17-/m0/s1.

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

3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide has a molecular weight of 609.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 59510596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).