3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine

C25H22F5N5O2 — CID 66849476

IUPAC3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4ccnc(N5CCCCC5)c4)n3c2)cc1
InChIInChI=1S/C25H22F5N5O2/c26-24(27,36-16-17-10-11-31-22(14-17)34-12-2-1-3-13-34)23-33-32-21-9-6-19(15-35(21)23)18-4-7-20(8-5-18)37-25(28,29)30/h4-11,14-15H,1-3,12-13,16H2
InChIKeyHTSMGBQUPMPBIG-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.95
Rot. Bonds7

About 3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine

3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 66849476) has the molecular formula C25H22F5N5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID66849476
Molecular FormulaC25H22F5N5O2
Molecular Weight519.47 g/mol
Exact Mass519.17
IUPAC Name3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4ccnc(N5CCCCC5)c4)n3c2)cc1
InChIInChI=1S/C25H22F5N5O2/c26-24(27,36-16-17-10-11-31-22(14-17)34-12-2-1-3-13-34)23-33-32-21-9-6-19(15-35(21)23)18-4-7-20(8-5-18)37-25(28,29)30/h4-11,14-15H,1-3,12-13,16H2
InChIKeyHTSMGBQUPMPBIG-UHFFFAOYSA-N
XLogP5.95
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 66849476) is 3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)OCc4ccnc(N5CCCCC5)c4)n3c2)cc1.
What is the InChIKey of 3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is HTSMGBQUPMPBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O2/c26-24(27,36-16-17-10-11-31-22(14-17)34-12-2-1-3-13-34)23-33-32-21-9-6-19(15-35(21)23)18-4-7-20(8-5-18)37-25(28,29)30/h4-11,14-15H,1-3,12-13,16H2.
What are the key properties of 3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 519.47 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[(2-piperidin-1-yl-4-pyridinyl)methoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 66849476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).