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

C25H21FN6S — CID 171847241

IUPAC4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1C1CCCCC1
InChIInChI=1S/C25H21FN6S/c1-16-22(14-30-32(16)21-5-3-2-4-6-21)18-10-24(25-19(12-28)13-29-31(25)15-18)33-23-8-7-20(26)9-17(23)11-27/h7-10,13-15,21H,2-6H2,1H3
InChIKeySLMFPZSBYRWWSF-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.05
Rot. Bonds4

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

4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171847241) 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-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID171847241
Molecular FormulaC25H21FN6S
Molecular Weight456.55 g/mol
Exact Mass456.15
IUPAC Name4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1C1CCCCC1
InChIInChI=1S/C25H21FN6S/c1-16-22(14-30-32(16)21-5-3-2-4-6-21)18-10-24(25-19(12-28)13-29-31(25)15-18)33-23-8-7-20(26)9-17(23)11-27/h7-10,13-15,21H,2-6H2,1H3
InChIKeySLMFPZSBYRWWSF-UHFFFAOYSA-N
XLogP6.05
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 ≤ 56.05
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-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171847241) is 4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is Cc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1C1CCCCC1.
What is the InChIKey of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is SLMFPZSBYRWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6S/c1-16-22(14-30-32(16)21-5-3-2-4-6-21)18-10-24(25-19(12-28)13-29-31(25)15-18)33-23-8-7-20(26)9-17(23)11-27/h7-10,13-15,21H,2-6H2,1H3.
What are the key properties of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-(2-cyano-4-fluorophenyl)sulfanyl-6-(1-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 6.05, 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-cyclohexyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171847241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).