4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

C20H17F3N4O2 — CID 175593282

IUPAC4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESCC1(C)OCCC(c2ccnc3c2c(C#N)nn3-c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C20H17F3N4O2/c1-19(2)28-10-8-16(29-19)14-7-9-25-18-17(14)15(11-24)26-27(18)13-5-3-12(4-6-13)20(21,22)23/h3-7,9,16H,8,10H2,1-2H3
InChIKeyFTFDGSJZORHLMS-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.53
Rot. Bonds2

About 4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (PubChem CID 175593282) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
PubChem CID175593282
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESCC1(C)OCCC(c2ccnc3c2c(C#N)nn3-c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C20H17F3N4O2/c1-19(2)28-10-8-16(29-19)14-7-9-25-18-17(14)15(11-24)26-27(18)13-5-3-12(4-6-13)20(21,22)23/h3-7,9,16H,8,10H2,1-2H3
InChIKeyFTFDGSJZORHLMS-UHFFFAOYSA-N
XLogP4.53
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (CID 175593282) is 4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is CC1(C)OCCC(c2ccnc3c2c(C#N)nn3-c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The InChIKey is FTFDGSJZORHLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-19(2)28-10-8-16(29-19)14-7-9-25-18-17(14)15(11-24)26-27(18)13-5-3-12(4-6-13)20(21,22)23/h3-7,9,16H,8,10H2,1-2H3.
What are the key properties of 4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile has a molecular weight of 402.38 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-dioxan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 175593282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).