1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

C21H21F3N6O — CID 67294093

IUPAC1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H21F3N6O/c1-30-18-11-16(27-17(12-25)20(18)28-29-30)14-2-3-19(15(10-14)21(22,23)24)31-9-6-13-4-7-26-8-5-13/h2-3,10-11,13,26H,4-9H2,1H3
InChIKeyIJNUKJZGFPTOHS-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.69
Rot. Bonds5

About 1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 67294093) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID67294093
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H21F3N6O/c1-30-18-11-16(27-17(12-25)20(18)28-29-30)14-2-3-19(15(10-14)21(22,23)24)31-9-6-13-4-7-26-8-5-13/h2-3,10-11,13,26H,4-9H2,1H3
InChIKeyIJNUKJZGFPTOHS-UHFFFAOYSA-N
XLogP3.69
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-Ethoxy-3-(trifluoromethyl)phenyl)-3H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 16662142
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-(piperidin-4-ylmethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862145
1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862146
US10034861, Example 77
CID 132273376
6-(4-(benzyloxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
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1-methyl-6-(4-(piperidin-4-yloxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862144
6-(4-propoxy-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862796
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-[3-(4-Methylpiperazine-1,4-diium-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 72200223
[1-Methyl-6-[4-[3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridin-4-yl]methanimine
CID 72200225

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 67294093) is 1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is IJNUKJZGFPTOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-30-18-11-16(27-17(12-25)20(18)28-29-30)14-2-3-19(15(10-14)21(22,23)24)31-9-6-13-4-7-26-8-5-13/h2-3,10-11,13,26H,4-9H2,1H3.
What are the key properties of 1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 430.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 67294093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).