N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C23H26ClF3N6O — CID 138693942

About N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 138693942) has the molecular formula C23H26ClF3N6O and a molecular weight of 494.95 g/mol. Its IUPAC name is N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 138693942
• Molecular Formula: C23H26ClF3N6O
• Molecular Weight: 494.95 g/mol
• Exact Mass: 494.18
• IUPAC Name: N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: CC(C)c1ccc(OCC(F)(F)F)n2nc(NC3C4CCC3CN(c3ccnc(Cl)c3)C4)nc12
• InChI: InChI=1S/C23H26ClF3N6O/c1-13(2)17-5-6-19(34-12-23(25,26)27)33-21(17)30-22(31-33)29-20-14-3-4-15(20)11-32(10-14)16-7-8-28-18(24)9-16/h5-9,13-15,20H,3-4,10-12H2,1-2H3,(H,29,31)
• InChIKey: VZMLEWUCMDOBGV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 67.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.95
LogP ≤ 5	5.17
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 N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The IUPAC name of N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 138693942) is N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

What is the SMILES notation for N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The canonical SMILES for N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CC(C)c1ccc(OCC(F)(F)F)n2nc(NC3C4CCC3CN(c3ccnc(Cl)c3)C4)nc12.

What is the InChIKey of N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The InChIKey is VZMLEWUCMDOBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6O/c1-13(2)17-5-6-19(34-12-23(25,26)27)33-21(17)30-22(31-33)29-20-14-3-4-15(20)11-32(10-14)16-7-8-28-18(24)9-16/h5-9,13-15,20H,3-4,10-12H2,1-2H3,(H,29,31).

What are the key properties of N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 494.95 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 138693942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).