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

C22H21ClF5N5O — CID 158655854

IUPAC2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESFC(F)COc1ccc(C(F)(F)F)n2nc(CC3[C@@H]4CC[C@H]3CN(c3ccnc(Cl)c3)C4)nc12
InChIInChI=1S/C22H21ClF5N5O/c23-18-7-14(5-6-29-18)32-9-12-1-2-13(10-32)15(12)8-20-30-21-16(34-11-19(24)25)3-4-17(22(26,27)28)33(21)31-20/h3-7,12-13,15,19H,1-2,8-11H2/t12-,13+,15?
InChIKeyICCYXJUHMDIXKF-NNQSOWQGSA-N
MW501.89 g/mol
LogP5.15
Rot. Bonds6

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

2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 158655854) has the molecular formula C22H21ClF5N5O and a molecular weight of 501.89 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID158655854
Molecular FormulaC22H21ClF5N5O
Molecular Weight501.89 g/mol
Exact Mass501.14
IUPAC Name2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESFC(F)COc1ccc(C(F)(F)F)n2nc(CC3[C@@H]4CC[C@H]3CN(c3ccnc(Cl)c3)C4)nc12
InChIInChI=1S/C22H21ClF5N5O/c23-18-7-14(5-6-29-18)32-9-12-1-2-13(10-32)15(12)8-20-30-21-16(34-11-19(24)25)3-4-17(22(26,27)28)33(21)31-20/h3-7,12-13,15,19H,1-2,8-11H2/t12-,13+,15?
InChIKeyICCYXJUHMDIXKF-NNQSOWQGSA-N
XLogP5.15
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.89
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (CID 158655854) is 2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is FC(F)COc1ccc(C(F)(F)F)n2nc(CC3[C@@H]4CC[C@H]3CN(c3ccnc(Cl)c3)C4)nc12.
What is the InChIKey of 2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is ICCYXJUHMDIXKF-NNQSOWQGSA-N. The full InChI is InChI=1S/C22H21ClF5N5O/c23-18-7-14(5-6-29-18)32-9-12-1-2-13(10-32)15(12)8-20-30-21-16(34-11-19(24)25)3-4-17(22(26,27)28)33(21)31-20/h3-7,12-13,15,19H,1-2,8-11H2/t12-,13+,15?.
What are the key properties of 2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 501.89 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 158655854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).