5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C23H19F3N6O — CID 59276660

IUPAC5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCOC(C)c1nc2ccc(-c3cccc4nc(Nc5ccc(C(F)(F)F)cc5)nn34)cc2[nH]1
InChIInChI=1S/C23H19F3N6O/c1-13(33-2)21-28-17-11-6-14(12-18(17)29-21)19-4-3-5-20-30-22(31-32(19)20)27-16-9-7-15(8-10-16)23(24,25)26/h3-13H,1-2H3,(H,27,31)(H,28,29)
InChIKeyXFNGFYPINNYHQU-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.74
Rot. Bonds5

About 5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 59276660) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID59276660
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCOC(C)c1nc2ccc(-c3cccc4nc(Nc5ccc(C(F)(F)F)cc5)nn34)cc2[nH]1
InChIInChI=1S/C23H19F3N6O/c1-13(33-2)21-28-17-11-6-14(12-18(17)29-21)19-4-3-5-20-30-22(31-32(19)20)27-16-9-7-15(8-10-16)23(24,25)26/h3-13H,1-2H3,(H,27,31)(H,28,29)
InChIKeyXFNGFYPINNYHQU-UHFFFAOYSA-N
XLogP5.74
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 59276660) is 5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is COC(C)c1nc2ccc(-c3cccc4nc(Nc5ccc(C(F)(F)F)cc5)nn34)cc2[nH]1.
What is the InChIKey of 5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is XFNGFYPINNYHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c1-13(33-2)21-28-17-11-6-14(12-18(17)29-21)19-4-3-5-20-30-22(31-32(19)20)27-16-9-7-15(8-10-16)23(24,25)26/h3-13H,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 452.44 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 59276660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).