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

C20H20ClF3N6O — CID 129216536

IUPACN-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESFC(F)(F)COc1cccn2nc(NC3C4CCC3CN(c3ccnc(Cl)c3)C4)nc12
InChIInChI=1S/C20H20ClF3N6O/c21-16-8-14(5-6-25-16)29-9-12-3-4-13(10-29)17(12)26-19-27-18-15(31-11-20(22,23)24)2-1-7-30(18)28-19/h1-2,5-8,12-13,17H,3-4,9-11H2,(H,26,28)
InChIKeyCLIVFRNRGXVMCF-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.05
Rot. Bonds5

About N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(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-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 129216536) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID129216536
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC NameN-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESFC(F)(F)COc1cccn2nc(NC3C4CCC3CN(c3ccnc(Cl)c3)C4)nc12
InChIInChI=1S/C20H20ClF3N6O/c21-16-8-14(5-6-25-16)29-9-12-3-4-13(10-29)17(12)26-19-27-18-15(31-11-20(22,23)24)2-1-7-30(18)28-19/h1-2,5-8,12-13,17H,3-4,9-11H2,(H,26,28)
InChIKeyCLIVFRNRGXVMCF-UHFFFAOYSA-N
XLogP4.05
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(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-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 129216536) is N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(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-(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-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is FC(F)(F)COc1cccn2nc(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-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is CLIVFRNRGXVMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c21-16-8-14(5-6-25-16)29-9-12-3-4-13(10-29)17(12)26-19-27-18-15(31-11-20(22,23)24)2-1-7-30(18)28-19/h1-2,5-8,12-13,17H,3-4,9-11H2,(H,26,28).
What are the key properties of N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(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-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 452.87 g/mol, XLogP of 4.05, 5 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-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 129216536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).