2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C23H21F3N6O2 — CID 118003167

About 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118003167) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

• Compound Name: 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
• PubChem CID: 118003167
• Molecular Formula: C23H21F3N6O2
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.17
• IUPAC Name: 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
• SMILES: CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)cnc21
• InChI: InChI=1S/C23H21F3N6O2/c1-3-29-11-15(17-8-16(23(24,25)26)9-27-20(17)29)12-30-6-7-32-19(21(30)33)5-4-18(22(32)34)31-10-14(2)28-13-31/h4-5,8-11,13H,3,6-7,12H2,1-2H3
• InChIKey: CVSZEQAPNUBXIH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 77.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The IUPAC name of 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118003167) is 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

What is the SMILES notation for 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The canonical SMILES for 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)cnc21.

What is the InChIKey of 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

The InChIKey is CVSZEQAPNUBXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-3-29-11-15(17-8-16(23(24,25)26)9-27-20(17)29)12-30-6-7-32-19(21(30)33)5-4-18(22(32)34)31-10-14(2)28-13-31/h4-5,8-11,13H,3,6-7,12H2,1-2H3.

What are the key properties of 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?

2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 470.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-ethyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118003167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).