3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile

C19H14F5N3O2 — CID 142362297

IUPAC3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile
SMILESCOCc1cc(OC(F)(F)F)ccc1-c1ccc2c(C#N)nc(C(C)(F)F)n2c1
InChIInChI=1S/C19H14F5N3O2/c1-18(20,21)17-26-15(8-25)16-6-3-11(9-27(16)17)14-5-4-13(29-19(22,23)24)7-12(14)10-28-2/h3-7,9H,10H2,1-2H3
InChIKeyHNHDQTOYTHKDHT-UHFFFAOYSA-N
MW411.33 g/mol
LogP5.03
Rot. Bonds5

About 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile

3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile (PubChem CID 142362297) has the molecular formula C19H14F5N3O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile
PubChem CID142362297
Molecular FormulaC19H14F5N3O2
Molecular Weight411.33 g/mol
Exact Mass411.10
IUPAC Name3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile
SMILESCOCc1cc(OC(F)(F)F)ccc1-c1ccc2c(C#N)nc(C(C)(F)F)n2c1
InChIInChI=1S/C19H14F5N3O2/c1-18(20,21)17-26-15(8-25)16-6-3-11(9-27(16)17)14-5-4-13(29-19(22,23)24)7-12(14)10-28-2/h3-7,9H,10H2,1-2H3
InChIKeyHNHDQTOYTHKDHT-UHFFFAOYSA-N
XLogP5.03
TPSA59.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,1-difluoroethyl)-3-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyrimidine-8-carbonitrile
CID 158390338
3-(1-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile
CID 157183481
3-(difluoromethyl)-6-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile
CID 134560299
3-(1,1-difluoroethyl)-1-phenyl-6-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine
CID 170266022
3-[ethoxy(difluoro)methyl]-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 147934128
3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 142362592
6-[4-(1-fluoro-1-phosphanylethoxy)phenyl]-3-(1-phosphanylethyl)imidazo[1,5-a]pyridine-1-carbonitrile
CID 170265968
3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole
CID 142449969
8-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555655
6-[6-(2,2-dimethylpropoxy)-3-pyridinyl]-3-[tris(phosphanyl)methyl]imidazo[1,5-a]pyridine-1-carbonitrile
CID 170265754
6-[4-[bis(phosphanyl)methoxy]phenyl]-3-(1-fluoroethyl)imidazo[1,5-a]pyridine-1-carbonitrile
CID 170265555
ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142412838

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile (CID 142362297) is 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile is COCc1cc(OC(F)(F)F)ccc1-c1ccc2c(C#N)nc(C(C)(F)F)n2c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile?
The InChIKey is HNHDQTOYTHKDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O2/c1-18(20,21)17-26-15(8-25)16-6-3-11(9-27(16)17)14-5-4-13(29-19(22,23)24)7-12(14)10-28-2/h3-7,9H,10H2,1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile?
3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile has a molecular weight of 411.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile is sourced from PubChem (CID 142362297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).