3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide

C33H30F4N6O3 — CID 67318500

IUPAC3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc(NC(=O)C(C)NC)c(=O)n2Cc2cc(-n3cc(C)c4cc(F)ccc43)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H30F4N6O3/c1-18-16-42(27-9-8-24(34)14-26(18)27)25-11-20(10-23(13-25)33(35,36)37)17-43-28(21-6-5-7-22(12-21)31(45)39-4)15-40-29(32(43)46)41-30(44)19(2)38-3/h5-16,19,38H,17H2,1-4H3,(H,39,45)(H,40,41,44)
InChIKeyWIHQRNNZZIYJNX-UHFFFAOYSA-N
MW634.63 g/mol
LogP5.27
Rot. Bonds8

About 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide

3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide (PubChem CID 67318500) has the molecular formula C33H30F4N6O3 and a molecular weight of 634.63 g/mol. Its IUPAC name is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide
PubChem CID67318500
Molecular FormulaC33H30F4N6O3
Molecular Weight634.63 g/mol
Exact Mass634.23
IUPAC Name3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc(NC(=O)C(C)NC)c(=O)n2Cc2cc(-n3cc(C)c4cc(F)ccc43)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H30F4N6O3/c1-18-16-42(27-9-8-24(34)14-26(18)27)25-11-20(10-23(13-25)33(35,36)37)17-43-28(21-6-5-7-22(12-21)31(45)39-4)15-40-29(32(43)46)41-30(44)19(2)38-3/h5-16,19,38H,17H2,1-4H3,(H,39,45)(H,40,41,44)
InChIKeyWIHQRNNZZIYJNX-UHFFFAOYSA-N
XLogP5.27
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide (CID 67318500) is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cnc(NC(=O)C(C)NC)c(=O)n2Cc2cc(-n3cc(C)c4cc(F)ccc43)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide?
The InChIKey is WIHQRNNZZIYJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N6O3/c1-18-16-42(27-9-8-24(34)14-26(18)27)25-11-20(10-23(13-25)33(35,36)37)17-43-28(21-6-5-7-22(12-21)31(45)39-4)15-40-29(32(43)46)41-30(44)19(2)38-3/h5-16,19,38H,17H2,1-4H3,(H,39,45)(H,40,41,44).
What are the key properties of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide?
3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide has a molecular weight of 634.63 g/mol, XLogP of 5.27, 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)-5-(trifluoromethyl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 67318500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).