N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide

C35H37FN6O5 — CID 67318795

About N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide

N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide (PubChem CID 67318795) has the molecular formula C35H37FN6O5 and a molecular weight of 640.72 g/mol. Its IUPAC name is N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide
• PubChem CID: 67318795
• Molecular Formula: C35H37FN6O5
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.28
• IUPAC Name: N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide
• SMILES: CCNC(=O)c1cccc(-c2cnc(NC(=O)C(C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1
• InChI: InChI=1S/C35H37FN6O5/c1-4-38-34(45)26-7-5-6-25(18-26)30-20-39-32(40-33(44)22(2)37-3)35(46)42(30)21-23-16-27(31(43)24-8-10-28(36)11-9-24)19-29(17-23)41-12-14-47-15-13-41/h5-11,16-20,22,37H,4,12-15,21H2,1-3H3,(H,38,45)(H,39,40,44)
• InChIKey: PAIBVOJUPFKILF-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide?

The IUPAC name of N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide (CID 67318795) is N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide.

What is the SMILES notation for N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide?

The canonical SMILES for N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide is CCNC(=O)c1cccc(-c2cnc(NC(=O)C(C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1.

What is the InChIKey of N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide?

The InChIKey is PAIBVOJUPFKILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O5/c1-4-38-34(45)26-7-5-6-25(18-26)30-20-39-32(40-33(44)22(2)37-3)35(46)42(30)21-23-16-27(31(43)24-8-10-28(36)11-9-24)19-29(17-23)41-12-14-47-15-13-41/h5-11,16-20,22,37H,4,12-15,21H2,1-3H3,(H,38,45)(H,39,40,44).

What are the key properties of N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide?

N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide has a molecular weight of 640.72 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]benzamide is sourced from PubChem (CID 67318795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).