6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile

C18H16F2N6 — CID 131737781

IUPAC6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
SMILESCC1CCN(c2c(-c3c(F)cccc3F)c(C#N)nc3ncnn23)CC1
InChIInChI=1S/C18H16F2N6/c1-11-5-7-25(8-6-11)17-16(15-12(19)3-2-4-13(15)20)14(9-21)24-18-22-10-23-26(17)18/h2-4,10-11H,5-8H2,1H3
InChIKeyDMACWYUZLGTQPM-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.18
Rot. Bonds2

About 6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile

6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile (PubChem CID 131737781) has the molecular formula C18H16F2N6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
PubChem CID131737781
Molecular FormulaC18H16F2N6
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
SMILESCC1CCN(c2c(-c3c(F)cccc3F)c(C#N)nc3ncnn23)CC1
InChIInChI=1S/C18H16F2N6/c1-11-5-7-25(8-6-11)17-16(15-12(19)3-2-4-13(15)20)14(9-21)24-18-22-10-23-26(17)18/h2-4,10-11H,5-8H2,1H3
InChIKeyDMACWYUZLGTQPM-UHFFFAOYSA-N
XLogP3.18
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile?
The IUPAC name of 6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile (CID 131737781) is 6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile is CC1CCN(c2c(-c3c(F)cccc3F)c(C#N)nc3ncnn23)CC1.
What is the InChIKey of 6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile?
The InChIKey is DMACWYUZLGTQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6/c1-11-5-7-25(8-6-11)17-16(15-12(19)3-2-4-13(15)20)14(9-21)24-18-22-10-23-26(17)18/h2-4,10-11H,5-8H2,1H3.
What are the key properties of 6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile?
6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile has a molecular weight of 354.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile is sourced from PubChem (CID 131737781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).