5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile

C18H8ClF4N7 — CID 146387209

About 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile

5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile (PubChem CID 146387209) has the molecular formula C18H8ClF4N7 and a molecular weight of 433.76 g/mol. Its IUPAC name is 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile
• PubChem CID: 146387209
• Molecular Formula: C18H8ClF4N7
• Molecular Weight: 433.76 g/mol
• Exact Mass: 433.05
• IUPAC Name: 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nc2c(-c3cc(Cl)nc(C(F)(F)F)c3)c(-c3ccc(F)cc3)nc(N)n2n1
• InChI: InChI=1S/C18H8ClF4N7/c19-12-6-9(5-11(26-12)18(21,22)23)14-15(8-1-3-10(20)4-2-8)28-17(25)30-16(14)27-13(7-24)29-30/h1-6H,(H2,25,28)
• InChIKey: CSVGZDMGYYCTFK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 105.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.76
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile?

The IUPAC name of 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile (CID 146387209) is 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile.

What is the SMILES notation for 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile?

The canonical SMILES for 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile is N#Cc1nc2c(-c3cc(Cl)nc(C(F)(F)F)c3)c(-c3ccc(F)cc3)nc(N)n2n1.

What is the InChIKey of 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile?

The InChIKey is CSVGZDMGYYCTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8ClF4N7/c19-12-6-9(5-11(26-12)18(21,22)23)14-15(8-1-3-10(20)4-2-8)28-17(25)30-16(14)27-13(7-24)29-30/h1-6H,(H2,25,28).

What are the key properties of 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile?

5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile has a molecular weight of 433.76 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 146387209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).