6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile

C25H29F3N6O2 — CID 53329698

IUPAC6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCC4CCN(CC(C)(C)O)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C25H29F3N6O2/c1-24(2,35)15-34-9-6-16(7-10-34)8-11-36-22-5-4-17(12-18(22)25(26,27)28)19-13-21-23(20(14-29)30-19)31-32-33(21)3/h4-5,12-13,16,35H,6-11,15H2,1-3H3
InChIKeyPRZPOKXOSZIFLV-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.17
Rot. Bonds7

About 6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile

6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 53329698) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID53329698
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCC4CCN(CC(C)(C)O)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C25H29F3N6O2/c1-24(2,35)15-34-9-6-16(7-10-34)8-11-36-22-5-4-17(12-18(22)25(26,27)28)19-13-21-23(20(14-29)30-19)31-32-33(21)3/h4-5,12-13,16,35H,6-11,15H2,1-3H3
InChIKeyPRZPOKXOSZIFLV-UHFFFAOYSA-N
XLogP4.17
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US10034861, Example 165
CID 132273284
6-(4-ethoxy-3-(trifluoromethyl)phenyl)-1-(2-morpholinoethyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 17747162
6-(4-ethoxy-3-(trifluoromethyl)phenyl)-1-(3-morpholinopropyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 17747165
1-methyl-6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 25204335
6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluoromethyl)phenyl)-1-methyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 25204336
1-methyl-6-(4-(2-(6-methylpyridin-2-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862102
1-Methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-[1,2,3]triazolo[4,5-c]pyridine-4-carbonitrile
CID 67294093
6-(4-(2-(dimethylamino)ethoxy)-3-(trifluoromethyl)phenyl)-1-methyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862184
1-methyl-6-(4-(2-(1-methylpiperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 53319501
6-(4-(2-(1-(2-dimethylamino-2-oxoethyl)piperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1-methyl-1H-[1,2,3]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53259028
US9115126, Example 4b
CID 53329868
US9115126, Example 35
CID 53330392

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile (CID 53329698) is 6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(OCCC4CCN(CC(C)(C)O)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is PRZPOKXOSZIFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-24(2,35)15-34-9-6-16(7-10-34)8-11-36-22-5-4-17(12-18(22)25(26,27)28)19-13-21-23(20(14-29)30-19)31-32-33(21)3/h4-5,12-13,16,35H,6-11,15H2,1-3H3.
What are the key properties of 6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 502.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 53329698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).