2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide

C19H16ClFN6O2 — CID 91893294

IUPAC2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
SMILESCC(C)c1noc(-c2ccn3c(CNC(=O)c4ccc(F)cc4Cl)nnc3c2)n1
InChIInChI=1S/C19H16ClFN6O2/c1-10(2)17-23-19(29-26-17)11-5-6-27-15(7-11)24-25-16(27)9-22-18(28)13-4-3-12(21)8-14(13)20/h3-8,10H,9H2,1-2H3,(H,22,28)
InChIKeyWEBMHEHRXFMMFH-UHFFFAOYSA-N
MW414.83 g/mol
LogP3.63
Rot. Bonds5

About 2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide

2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide (PubChem CID 91893294) has the molecular formula C19H16ClFN6O2 and a molecular weight of 414.83 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
PubChem CID91893294
Molecular FormulaC19H16ClFN6O2
Molecular Weight414.83 g/mol
Exact Mass414.10
IUPAC Name2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
SMILESCC(C)c1noc(-c2ccn3c(CNC(=O)c4ccc(F)cc4Cl)nnc3c2)n1
InChIInChI=1S/C19H16ClFN6O2/c1-10(2)17-23-19(29-26-17)11-5-6-27-15(7-11)24-25-16(27)9-22-18(28)13-4-3-12(21)8-14(13)20/h3-8,10H,9H2,1-2H3,(H,22,28)
InChIKeyWEBMHEHRXFMMFH-UHFFFAOYSA-N
XLogP3.63
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide (CID 91893294) is 2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide is CC(C)c1noc(-c2ccn3c(CNC(=O)c4ccc(F)cc4Cl)nnc3c2)n1.
What is the InChIKey of 2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
The InChIKey is WEBMHEHRXFMMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O2/c1-10(2)17-23-19(29-26-17)11-5-6-27-15(7-11)24-25-16(27)9-22-18(28)13-4-3-12(21)8-14(13)20/h3-8,10H,9H2,1-2H3,(H,22,28).
What are the key properties of 2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide has a molecular weight of 414.83 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[[7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 91893294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).