4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

C18H13F3N4O2 — CID 168825018

IUPAC4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(C3CC(O)C3)c12
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)27-13-3-1-11(2-4-13)25-17-16(15(9-22)24-25)14(5-6-23-17)10-7-12(26)8-10/h1-6,10,12,26H,7-8H2
InChIKeyZEXQEKNQICJBBV-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.43
Rot. Bonds3

About 4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (PubChem CID 168825018) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
PubChem CID168825018
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(C3CC(O)C3)c12
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)27-13-3-1-11(2-4-13)25-17-16(15(9-22)24-25)14(5-6-23-17)10-7-12(26)8-10/h1-6,10,12,26H,7-8H2
InChIKeyZEXQEKNQICJBBV-UHFFFAOYSA-N
XLogP3.43
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-hydroxypropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 168825162
4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 168825176
1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
CID 174081065
2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 172675533
3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine
CID 174081070
1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol
CID 168825136
N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide
CID 168824855
1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one
CID 168824851
3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid
CID 175593270
[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate
CID 175593284
[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine
CID 175593493
2-fluoro-1-[3-[4-imidazol-1-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 168825142

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (CID 168825018) is 4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is N#Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(C3CC(O)C3)c12.
What is the InChIKey of 4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The InChIKey is ZEXQEKNQICJBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-18(20,21)27-13-3-1-11(2-4-13)25-17-16(15(9-22)24-25)14(5-6-23-17)10-7-12(26)8-10/h1-6,10,12,26H,7-8H2.
What are the key properties of 4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile has a molecular weight of 374.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 168825018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).