5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile

C18H19F3N8 — CID 72702893

IUPAC5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
SMILESCc1c(C#N)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12
InChIInChI=1S/C18H19F3N8/c1-11-12(10-22)9-13(18(19,20)21)16-23-14(25-29(11)16)5-6-15-24-17(26-27(15)2)28-7-3-4-8-28/h9H,3-8H2,1-2H3
InChIKeyGATYEAVXRVHZMY-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.44
Rot. Bonds4

About 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile

5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile (PubChem CID 72702893) has the molecular formula C18H19F3N8 and a molecular weight of 404.40 g/mol. Its IUPAC name is 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
PubChem CID72702893
Molecular FormulaC18H19F3N8
Molecular Weight404.40 g/mol
Exact Mass404.17
IUPAC Name5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
SMILESCc1c(C#N)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12
InChIInChI=1S/C18H19F3N8/c1-11-12(10-22)9-13(18(19,20)21)16-23-14(25-29(11)16)5-6-15-24-17(26-27(15)2)28-7-3-4-8-28/h9H,3-8H2,1-2H3
InChIKeyGATYEAVXRVHZMY-UHFFFAOYSA-N
XLogP2.44
TPSA87.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
The IUPAC name of 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile (CID 72702893) is 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile.
What is the SMILES notation for 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
The canonical SMILES for 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile is Cc1c(C#N)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12.
What is the InChIKey of 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
The InChIKey is GATYEAVXRVHZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N8/c1-11-12(10-22)9-13(18(19,20)21)16-23-14(25-29(11)16)5-6-15-24-17(26-27(15)2)28-7-3-4-8-28/h9H,3-8H2,1-2H3.
What are the key properties of 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile has a molecular weight of 404.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile is sourced from PubChem (CID 72702893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).