3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile

C21H13F3N4O — CID 155388898

IUPAC3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)cc32)c1
InChIInChI=1S/C21H13F3N4O/c22-17-5-4-15(8-20(17)29-21(23)24)16-7-19-18(26-10-16)11-27-28(19)12-14-3-1-2-13(6-14)9-25/h1-8,10-11,21H,12H2
InChIKeyZWUJDYUTWFXDCD-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.76
Rot. Bonds5

About 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile

3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile (PubChem CID 155388898) has the molecular formula C21H13F3N4O and a molecular weight of 394.36 g/mol. Its IUPAC name is 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile
PubChem CID155388898
Molecular FormulaC21H13F3N4O
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)cc32)c1
InChIInChI=1S/C21H13F3N4O/c22-17-5-4-15(8-20(17)29-21(23)24)16-7-19-18(26-10-16)11-27-28(19)12-14-3-1-2-13(6-14)9-25/h1-8,10-11,21H,12H2
InChIKeyZWUJDYUTWFXDCD-UHFFFAOYSA-N
XLogP4.76
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile (CID 155388898) is 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)cc32)c1.
What is the InChIKey of 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is ZWUJDYUTWFXDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O/c22-17-5-4-15(8-20(17)29-21(23)24)16-7-19-18(26-10-16)11-27-28(19)12-14-3-1-2-13(6-14)9-25/h1-8,10-11,21H,12H2.
What are the key properties of 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 394.36 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 155388898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).