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

C24H22F3N5O2 — CID 118726372

IUPAC2-[[1-ethyl-7-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C24H22F3N5O2/c1-3-29-12-16(17-5-4-6-18(21(17)29)24(25,26)27)13-30-9-10-32-20(22(30)33)8-7-19(23(32)34)31-11-15(2)28-14-31/h4-8,11-12,14H,3,9-10,13H2,1-2H3
InChIKeyAHTSJPMFFNYOLP-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.99
Rot. Bonds4

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

2-[[1-ethyl-7-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118726372) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[[1-ethyl-7-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name2-[[1-ethyl-7-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID118726372
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name2-[[1-ethyl-7-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C24H22F3N5O2/c1-3-29-12-16(17-5-4-6-18(21(17)29)24(25,26)27)13-30-9-10-32-20(22(30)33)8-7-19(23(32)34)31-11-15(2)28-14-31/h4-8,11-12,14H,3,9-10,13H2,1-2H3
InChIKeyAHTSJPMFFNYOLP-UHFFFAOYSA-N
XLogP3.99
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-7-(trifluoromethyl)indol-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-7-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118726372) is 2-[[1-ethyl-7-(trifluoromethyl)indol-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-7-(trifluoromethyl)indol-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-7-(trifluoromethyl)indol-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)c2cccc(C(F)(F)F)c21.
What is the InChIKey of 2-[[1-ethyl-7-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is AHTSJPMFFNYOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-3-29-12-16(17-5-4-6-18(21(17)29)24(25,26)27)13-30-9-10-32-20(22(30)33)8-7-19(23(32)34)31-11-15(2)28-14-31/h4-8,11-12,14H,3,9-10,13H2,1-2H3.
What are the key properties of 2-[[1-ethyl-7-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
2-[[1-ethyl-7-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 469.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-7-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118726372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).