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

C37H41FN6O5 — CID 67319114

IUPAC3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide
SMILESCNC(C)C(=O)Nc1ncc(-c2cccc(C(=O)NCC(C)C)c2)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1=O
InChIInChI=1S/C37H41FN6O5/c1-23(2)20-41-36(47)28-7-5-6-27(18-28)32-21-40-34(42-35(46)24(3)39-4)37(48)44(32)22-25-16-29(33(45)26-8-10-30(38)11-9-26)19-31(17-25)43-12-14-49-15-13-43/h5-11,16-19,21,23-24,39H,12-15,20,22H2,1-4H3,(H,41,47)(H,40,42,46)
InChIKeyVMGGITVHSMJKDS-UHFFFAOYSA-N
MW668.77 g/mol
LogP4.10
Rot. Bonds12

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

3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide (PubChem CID 67319114) has the molecular formula C37H41FN6O5 and a molecular weight of 668.77 g/mol. Its IUPAC name is 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide
PubChem CID67319114
Molecular FormulaC37H41FN6O5
Molecular Weight668.77 g/mol
Exact Mass668.31
IUPAC Name3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide
SMILESCNC(C)C(=O)Nc1ncc(-c2cccc(C(=O)NCC(C)C)c2)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1=O
InChIInChI=1S/C37H41FN6O5/c1-23(2)20-41-36(47)28-7-5-6-27(18-28)32-21-40-34(42-35(46)24(3)39-4)37(48)44(32)22-25-16-29(33(45)26-8-10-30(38)11-9-26)19-31(17-25)43-12-14-49-15-13-43/h5-11,16-19,21,23-24,39H,12-15,20,22H2,1-4H3,(H,41,47)(H,40,42,46)
InChIKeyVMGGITVHSMJKDS-UHFFFAOYSA-N
XLogP4.10
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.77
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide (CID 67319114) is 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide is CNC(C)C(=O)Nc1ncc(-c2cccc(C(=O)NCC(C)C)c2)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1=O.
What is the InChIKey of 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide?
The InChIKey is VMGGITVHSMJKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O5/c1-23(2)20-41-36(47)28-7-5-6-27(18-28)32-21-40-34(42-35(46)24(3)39-4)37(48)44(32)22-25-16-29(33(45)26-8-10-30(38)11-9-26)19-31(17-25)43-12-14-49-15-13-43/h5-11,16-19,21,23-24,39H,12-15,20,22H2,1-4H3,(H,41,47)(H,40,42,46).
What are the key properties of 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide?
3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 668.77 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 67319114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).