2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C19H16F3N5O4 — CID 68785319

IUPAC2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3nn(C(C)C#N)c(=O)n3c2)c(OC(F)(F)F)c1
InChIInChI=1S/C19H16F3N5O4/c1-11(8-23)27-18(29)26-10-13(4-6-16(26)25-27)17(28)24-9-12-3-5-14(30-2)7-15(12)31-19(20,21)22/h3-7,10-11H,9H2,1-2H3,(H,24,28)
InChIKeyLHTHDUDYBVZBFW-UHFFFAOYSA-N
MW435.36 g/mol
LogP2.42
Rot. Bonds6

About 2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 68785319) has the molecular formula C19H16F3N5O4 and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID68785319
Molecular FormulaC19H16F3N5O4
Molecular Weight435.36 g/mol
Exact Mass435.12
IUPAC Name2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3nn(C(C)C#N)c(=O)n3c2)c(OC(F)(F)F)c1
InChIInChI=1S/C19H16F3N5O4/c1-11(8-23)27-18(29)26-10-13(4-6-16(26)25-27)17(28)24-9-12-3-5-14(30-2)7-15(12)31-19(20,21)22/h3-7,10-11H,9H2,1-2H3,(H,24,28)
InChIKeyLHTHDUDYBVZBFW-UHFFFAOYSA-N
XLogP2.42
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-hydroxyethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 68787396
2-(2,3-dihydroxypropyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 68790565
N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 89044432
2-(2-methoxyethyl)-3-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 68788922
2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 70865536
2-(2-hydroxyethyl)-N-[[4-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 70865517
3-oxo-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 68789745
N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 89044434
N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 68786143
5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 118112613
4-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]benzamide
CID 71822536
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methylbenzamide
CID 71822155

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 68785319) is 2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is COc1ccc(CNC(=O)c2ccc3nn(C(C)C#N)c(=O)n3c2)c(OC(F)(F)F)c1.
What is the InChIKey of 2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is LHTHDUDYBVZBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O4/c1-11(8-23)27-18(29)26-10-13(4-6-16(26)25-27)17(28)24-9-12-3-5-14(30-2)7-15(12)31-19(20,21)22/h3-7,10-11H,9H2,1-2H3,(H,24,28).
What are the key properties of 2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 435.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanoethyl)-N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 68785319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).