4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

C18H15F5N4O2S — CID 168824931

IUPAC4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESCC1(C)OCC(c2ccnc3c2c(C#N)nn3-c2ccc(S(F)(F)(F)(F)F)cc2)O1
InChIInChI=1S/C18H15F5N4O2S/c1-18(2)28-10-15(29-18)13-7-8-25-17-16(13)14(9-24)26-27(17)11-3-5-12(6-4-11)30(19,20,21,22)23/h3-8,15H,10H2,1-2H3
InChIKeySPEXZDDQPCAOCK-UHFFFAOYSA-N
MW446.40 g/mol
LogP5.77
Rot. Bonds3

About 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (PubChem CID 168824931) has the molecular formula C18H15F5N4O2S and a molecular weight of 446.40 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
PubChem CID168824931
Molecular FormulaC18H15F5N4O2S
Molecular Weight446.40 g/mol
Exact Mass446.08
IUPAC Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESCC1(C)OCC(c2ccnc3c2c(C#N)nn3-c2ccc(S(F)(F)(F)(F)F)cc2)O1
InChIInChI=1S/C18H15F5N4O2S/c1-18(2)28-10-15(29-18)13-7-8-25-17-16(13)14(9-24)26-27(17)11-3-5-12(6-4-11)30(19,20,21,22)23/h3-8,15H,10H2,1-2H3
InChIKeySPEXZDDQPCAOCK-UHFFFAOYSA-N
XLogP5.77
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.77
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-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (CID 168824931) is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is CC1(C)OCC(c2ccnc3c2c(C#N)nn3-c2ccc(S(F)(F)(F)(F)F)cc2)O1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The InChIKey is SPEXZDDQPCAOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N4O2S/c1-18(2)28-10-15(29-18)13-7-8-25-17-16(13)14(9-24)26-27(17)11-3-5-12(6-4-11)30(19,20,21,22)23/h3-8,15H,10H2,1-2H3.
What are the key properties of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile has a molecular weight of 446.40 g/mol, XLogP of 5.77, 3 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-dioxolan-4-yl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 168824931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).