2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C34H31F3N10O — CID 167314537

IUPAC2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(N2CCn3cnnc3C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C34H31F3N10O/c1-3-21-12-26-28(4-6-39-31(26)29(15-21)45-10-11-46-20-40-41-30(46)18-45)47-8-5-23-24(27-17-43(2)42-32(27)34(35,36)37)13-22(14-25(23)33(47)48)16-44-9-7-38-19-44/h4,6-7,9,12-15,17,19-20H,3,5,8,10-11,16,18H2,1-2H3
InChIKeyYCGHGLCZFADOQW-UHFFFAOYSA-N
MW652.69 g/mol
LogP5.28
Rot. Bonds6

About 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314537) has the molecular formula C34H31F3N10O and a molecular weight of 652.69 g/mol. Its IUPAC name is 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID167314537
Molecular FormulaC34H31F3N10O
Molecular Weight652.69 g/mol
Exact Mass652.26
IUPAC Name2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(N2CCn3cnnc3C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C34H31F3N10O/c1-3-21-12-26-28(4-6-39-31(26)29(15-21)45-10-11-46-20-40-41-30(46)18-45)47-8-5-23-24(27-17-43(2)42-32(27)34(35,36)37)13-22(14-25(23)33(47)48)16-44-9-7-38-19-44/h4,6-7,9,12-15,17,19-20H,3,5,8,10-11,16,18H2,1-2H3
InChIKeyYCGHGLCZFADOQW-UHFFFAOYSA-N
XLogP5.28
TPSA102.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314537) is 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCc1cc(N2CCn3cnnc3C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is YCGHGLCZFADOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N10O/c1-3-21-12-26-28(4-6-39-31(26)29(15-21)45-10-11-46-20-40-41-30(46)18-45)47-8-5-23-24(27-17-43(2)42-32(27)34(35,36)37)13-22(14-25(23)33(47)48)16-44-9-7-38-19-44/h4,6-7,9,12-15,17,19-20H,3,5,8,10-11,16,18H2,1-2H3.
What are the key properties of 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 652.69 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).