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

C21H12F4N4O — CID 155389294

IUPAC3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)cc32)c1
InChIInChI=1S/C21H12F4N4O/c22-16-4-12(8-26)3-13(5-16)11-29-19-6-15(9-27-18(19)10-28-29)14-1-2-17(23)20(7-14)30-21(24)25/h1-7,9-10,21H,11H2
InChIKeyBXQINOCWNQWHSR-UHFFFAOYSA-N
MW412.35 g/mol
LogP4.90
Rot. Bonds5

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

3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile (PubChem CID 155389294) has the molecular formula C21H12F4N4O and a molecular weight of 412.35 g/mol. Its IUPAC name is 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile
PubChem CID155389294
Molecular FormulaC21H12F4N4O
Molecular Weight412.35 g/mol
Exact Mass412.09
IUPAC Name3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)cc32)c1
InChIInChI=1S/C21H12F4N4O/c22-16-4-12(8-26)3-13(5-16)11-29-19-6-15(9-27-18(19)10-28-29)14-1-2-17(23)20(7-14)30-21(24)25/h1-7,9-10,21H,11H2
InChIKeyBXQINOCWNQWHSR-UHFFFAOYSA-N
XLogP4.90
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 54.90
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]-5-fluorobenzonitrile?
The IUPAC name of 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile (CID 155389294) is 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(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]-5-fluorobenzonitrile?
The InChIKey is BXQINOCWNQWHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N4O/c22-16-4-12(8-26)3-13(5-16)11-29-19-6-15(9-27-18(19)10-28-29)14-1-2-17(23)20(7-14)30-21(24)25/h1-7,9-10,21H,11H2.
What are the key properties of 3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile?
3-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-fluorobenzonitrile has a molecular weight of 412.35 g/mol, XLogP of 4.90, 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]-5-fluorobenzonitrile is sourced from PubChem (CID 155389294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).