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

C21H20ClF5N6O — CID 129232570

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

N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 129232570) has the molecular formula C21H20ClF5N6O and a molecular weight of 502.88 g/mol. Its IUPAC name is N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 129232570
• Molecular Formula: C21H20ClF5N6O
• Molecular Weight: 502.88 g/mol
• Exact Mass: 502.13
• IUPAC Name: N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: FC(F)COc1ccc(C(F)(F)F)n2nc(NC3[C@@H]4CC[C@H]3CN(c3ccnc(Cl)c3)C4)nc12
• InChI: InChI=1S/C21H20ClF5N6O/c22-16-7-13(5-6-28-16)32-8-11-1-2-12(9-32)18(11)29-20-30-19-14(34-10-17(23)24)3-4-15(21(25,26)27)33(19)31-20/h3-7,11-12,17-18H,1-2,8-10H2,(H,29,31)/t11-,12+,18?
• InChIKey: XXOUOMMNHNMWNZ-HWRGOXINSA-N
• XLogP: 4.77
• 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	502.88
LogP ≤ 5	4.77
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-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The IUPAC name of N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 129232570) is N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

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

The canonical SMILES for N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is FC(F)COc1ccc(C(F)(F)F)n2nc(NC3[C@@H]4CC[C@H]3CN(c3ccnc(Cl)c3)C4)nc12.

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

The InChIKey is XXOUOMMNHNMWNZ-HWRGOXINSA-N. The full InChI is InChI=1S/C21H20ClF5N6O/c22-16-7-13(5-6-28-16)32-8-11-1-2-12(9-32)18(11)29-20-30-19-14(34-10-17(23)24)3-4-15(21(25,26)27)33(19)31-20/h3-7,11-12,17-18H,1-2,8-10H2,(H,29,31)/t11-,12+,18?.

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

N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 502.88 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 129232570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).