4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C25H21FN6S — CID 171847284

IUPAC4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCC1CCC(n2cc(-c3cc(Sc4ccc(F)cc4C#N)c4c(C#N)cnn4c3)cn2)CC1
InChIInChI=1S/C25H21FN6S/c1-16-2-5-22(6-3-16)31-15-20(13-29-31)18-9-24(25-19(11-28)12-30-32(25)14-18)33-23-7-4-21(26)8-17(23)10-27/h4,7-9,12-16,22H,2-3,5-6H2,1H3
InChIKeyYNUQXNJOTGPTJC-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.98
Rot. Bonds4

About 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171847284) has the molecular formula C25H21FN6S and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID171847284
Molecular FormulaC25H21FN6S
Molecular Weight456.55 g/mol
Exact Mass456.15
IUPAC Name4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCC1CCC(n2cc(-c3cc(Sc4ccc(F)cc4C#N)c4c(C#N)cnn4c3)cn2)CC1
InChIInChI=1S/C25H21FN6S/c1-16-2-5-22(6-3-16)31-15-20(13-29-31)18-9-24(25-19(11-28)12-30-32(25)14-18)33-23-7-4-21(26)8-17(23)10-27/h4,7-9,12-16,22H,2-3,5-6H2,1H3
InChIKeyYNUQXNJOTGPTJC-UHFFFAOYSA-N
XLogP5.98
TPSA82.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171847284) is 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CC1CCC(n2cc(-c3cc(Sc4ccc(F)cc4C#N)c4c(C#N)cnn4c3)cn2)CC1.
What is the InChIKey of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is YNUQXNJOTGPTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6S/c1-16-2-5-22(6-3-16)31-15-20(13-29-31)18-9-24(25-19(11-28)12-30-32(25)14-18)33-23-7-4-21(26)8-17(23)10-27/h4,7-9,12-16,22H,2-3,5-6H2,1H3.
What are the key properties of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171847284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).