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

C22H20F8N6O — CID 129216702

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

8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 129216702) has the molecular formula C22H20F8N6O and a molecular weight of 536.43 g/mol. Its IUPAC name is 8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: 8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 129216702
• Molecular Formula: C22H20F8N6O
• Molecular Weight: 536.43 g/mol
• Exact Mass: 536.16
• IUPAC Name: 8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: FC(F)(F)c1cc(N2CC3CCC(C2)C3Nc2nc3c(OCC(F)(F)C(F)(F)F)cccn3n2)ccn1
• InChI: InChI=1S/C22H20F8N6O/c23-20(24,22(28,29)30)11-37-15-2-1-7-36-18(15)33-19(34-36)32-17-12-3-4-13(17)10-35(9-12)14-5-6-31-16(8-14)21(25,26)27/h1-2,5-8,12-13,17H,3-4,9-11H2,(H,32,34)
• InChIKey: IPTUPSATVHFIAU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 67.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The IUPAC name of 8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 129216702) is 8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

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

The canonical SMILES for 8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is FC(F)(F)c1cc(N2CC3CCC(C2)C3Nc2nc3c(OCC(F)(F)C(F)(F)F)cccn3n2)ccn1.

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

The InChIKey is IPTUPSATVHFIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F8N6O/c23-20(24,22(28,29)30)11-37-15-2-1-7-36-18(15)33-19(34-36)32-17-12-3-4-13(17)10-35(9-12)14-5-6-31-16(8-14)21(25,26)27/h1-2,5-8,12-13,17H,3-4,9-11H2,(H,32,34).

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

8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 536.43 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,2,3,3,3-pentafluoropropoxy)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 129216702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).