2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol

C24H26F6N6O2 — CID 138729207

IUPAC2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol
SMILESCC(C)(O)c1ccc(OCC(F)(F)F)n2nc(NC3[C@@H]4CC[C@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12
InChIInChI=1S/C24H26F6N6O2/c1-22(2,37)16-5-6-18(38-12-23(25,26)27)36-20(16)33-21(34-36)32-19-13-3-4-14(19)11-35(10-13)15-7-8-31-17(9-15)24(28,29)30/h5-9,13-14,19,37H,3-4,10-12H2,1-2H3,(H,32,34)/t13-,14+,19?
InChIKeyFMRGTZIXGNTNBH-FSWDVZBNSA-N
MW544.50 g/mol
LogP4.64
Rot. Bonds6

About 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol

2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol (PubChem CID 138729207) has the molecular formula C24H26F6N6O2 and a molecular weight of 544.50 g/mol. Its IUPAC name is 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol
PubChem CID138729207
Molecular FormulaC24H26F6N6O2
Molecular Weight544.50 g/mol
Exact Mass544.20
IUPAC Name2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol
SMILESCC(C)(O)c1ccc(OCC(F)(F)F)n2nc(NC3[C@@H]4CC[C@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12
InChIInChI=1S/C24H26F6N6O2/c1-22(2,37)16-5-6-18(38-12-23(25,26)27)36-20(16)33-21(34-36)32-19-13-3-4-14(19)11-35(10-13)15-7-8-31-17(9-15)24(28,29)30/h5-9,13-14,19,37H,3-4,10-12H2,1-2H3,(H,32,34)/t13-,14+,19?
InChIKeyFMRGTZIXGNTNBH-FSWDVZBNSA-N
XLogP4.64
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol?
The IUPAC name of 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol (CID 138729207) is 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol?
The canonical SMILES for 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol is CC(C)(O)c1ccc(OCC(F)(F)F)n2nc(NC3[C@@H]4CC[C@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12.
What is the InChIKey of 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol?
The InChIKey is FMRGTZIXGNTNBH-FSWDVZBNSA-N. The full InChI is InChI=1S/C24H26F6N6O2/c1-22(2,37)16-5-6-18(38-12-23(25,26)27)36-20(16)33-21(34-36)32-19-13-3-4-14(19)11-35(10-13)15-7-8-31-17(9-15)24(28,29)30/h5-9,13-14,19,37H,3-4,10-12H2,1-2H3,(H,32,34)/t13-,14+,19?.
What are the key properties of 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol?
2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol has a molecular weight of 544.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2,2-trifluoroethoxy)-2-[[(1S,5R)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol is sourced from PubChem (CID 138729207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).