8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C18H11ClF4N6O — CID 146387218

IUPAC8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1ccc(F)cc1-c1nc(N)n2ncnc2c1-c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C18H11ClF4N6O/c1-30-11-3-2-9(20)6-10(11)15-14(16-25-7-26-29(16)17(24)28-15)8-4-12(18(21,22)23)27-13(19)5-8/h2-7H,1H3,(H2,24,28)
InChIKeyKAGGGYHKTKJQBB-UHFFFAOYSA-N
MW438.77 g/mol
LogP4.26
Rot. Bonds3

About 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 146387218) has the molecular formula C18H11ClF4N6O and a molecular weight of 438.77 g/mol. Its IUPAC name is 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID146387218
Molecular FormulaC18H11ClF4N6O
Molecular Weight438.77 g/mol
Exact Mass438.06
IUPAC Name8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1ccc(F)cc1-c1nc(N)n2ncnc2c1-c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C18H11ClF4N6O/c1-30-11-3-2-9(20)6-10(11)15-14(16-25-7-26-29(16)17(24)28-15)8-4-12(18(21,22)23)27-13(19)5-8/h2-7H,1H3,(H2,24,28)
InChIKeyKAGGGYHKTKJQBB-UHFFFAOYSA-N
XLogP4.26
TPSA91.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.77
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 146387218) is 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COc1ccc(F)cc1-c1nc(N)n2ncnc2c1-c1cc(Cl)nc(C(F)(F)F)c1.
What is the InChIKey of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is KAGGGYHKTKJQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N6O/c1-30-11-3-2-9(20)6-10(11)15-14(16-25-7-26-29(16)17(24)28-15)8-4-12(18(21,22)23)27-13(19)5-8/h2-7H,1H3,(H2,24,28).
What are the key properties of 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 438.77 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 146387218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).