8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C25H20F4N6O — CID 53339563

IUPAC8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCOc1cc(Nc2nc3c(-c4ccc(F)c(C(F)(F)F)c4)cc(C)cn3n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H20F4N6O/c1-14-8-18(16-4-6-20(26)19(9-16)25(27,28)29)23-32-24(33-35(23)11-14)31-17-5-7-21(22(10-17)36-3)34-12-15(2)30-13-34/h4-13H,1-3H3,(H,31,33)
InChIKeyFTJQVWCOLPVFBM-UHFFFAOYSA-N
MW496.47 g/mol
LogP6.11
Rot. Bonds5

About 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 53339563) has the molecular formula C25H20F4N6O and a molecular weight of 496.47 g/mol. Its IUPAC name is 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID53339563
Molecular FormulaC25H20F4N6O
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC Name8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCOc1cc(Nc2nc3c(-c4ccc(F)c(C(F)(F)F)c4)cc(C)cn3n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H20F4N6O/c1-14-8-18(16-4-6-20(26)19(9-16)25(27,28)29)23-32-24(33-35(23)11-14)31-17-5-7-21(22(10-17)36-3)34-12-15(2)30-13-34/h4-13H,1-3H3,(H,31,33)
InChIKeyFTJQVWCOLPVFBM-UHFFFAOYSA-N
XLogP6.11
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 53339563) is 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine is COc1cc(Nc2nc3c(-c4ccc(F)c(C(F)(F)F)c4)cc(C)cn3n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is FTJQVWCOLPVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O/c1-14-8-18(16-4-6-20(26)19(9-16)25(27,28)29)23-32-24(33-35(23)11-14)31-17-5-7-21(22(10-17)36-3)34-12-15(2)30-13-34/h4-13H,1-3H3,(H,31,33).
What are the key properties of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 496.47 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 53339563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).