7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one

C20H19ClF3N7O — CID 146203669

IUPAC7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NCc2cn(Cc3ccc(Cl)cc3C(F)(F)F)nn2)cc2c1NC(=O)CN2C
InChIInChI=1S/C20H19ClF3N7O/c1-11-19-16(30(2)10-18(32)27-19)6-17(26-11)25-7-14-9-31(29-28-14)8-12-3-4-13(21)5-15(12)20(22,23)24/h3-6,9H,7-8,10H2,1-2H3,(H,25,26)(H,27,32)
InChIKeyWGVQFPIFNJUMIG-UHFFFAOYSA-N
MW465.87 g/mol
LogP3.70
Rot. Bonds5

About 7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one

7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 146203669) has the molecular formula C20H19ClF3N7O and a molecular weight of 465.87 g/mol. Its IUPAC name is 7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
PubChem CID146203669
Molecular FormulaC20H19ClF3N7O
Molecular Weight465.87 g/mol
Exact Mass465.13
IUPAC Name7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NCc2cn(Cc3ccc(Cl)cc3C(F)(F)F)nn2)cc2c1NC(=O)CN2C
InChIInChI=1S/C20H19ClF3N7O/c1-11-19-16(30(2)10-18(32)27-19)6-17(26-11)25-7-14-9-31(29-28-14)8-12-3-4-13(21)5-15(12)20(22,23)24/h3-6,9H,7-8,10H2,1-2H3,(H,25,26)(H,27,32)
InChIKeyWGVQFPIFNJUMIG-UHFFFAOYSA-N
XLogP3.70
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 118030039
1-[4-(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydro-pyrido[2,3-b]pyrazin-7-yl}pyridin-2-yl)piperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 146203669) is 7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one is Cc1nc(NCc2cn(Cc3ccc(Cl)cc3C(F)(F)F)nn2)cc2c1NC(=O)CN2C.
What is the InChIKey of 7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The InChIKey is WGVQFPIFNJUMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N7O/c1-11-19-16(30(2)10-18(32)27-19)6-17(26-11)25-7-14-9-31(29-28-14)8-12-3-4-13(21)5-15(12)20(22,23)24/h3-6,9H,7-8,10H2,1-2H3,(H,25,26)(H,27,32).
What are the key properties of 7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 465.87 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 146203669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).