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

C23H19FN6O2S — CID 171847268

IUPAC4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1CC[C@@H](O)CO
InChIInChI=1S/C23H19FN6O2S/c1-14-20(11-28-29(14)5-4-19(32)13-31)16-7-22(23-17(9-26)10-27-30(23)12-16)33-21-3-2-18(24)6-15(21)8-25/h2-3,6-7,10-12,19,31-32H,4-5,13H2,1H3/t19-/m1/s1
InChIKeyYMDWIUBMWVCPSC-LJQANCHMSA-N
MW462.51 g/mol
LogP3.28
Rot. Bonds7

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

4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171847268) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID171847268
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1CC[C@@H](O)CO
InChIInChI=1S/C23H19FN6O2S/c1-14-20(11-28-29(14)5-4-19(32)13-31)16-7-22(23-17(9-26)10-27-30(23)12-16)33-21-3-2-18(24)6-15(21)8-25/h2-3,6-7,10-12,19,31-32H,4-5,13H2,1H3/t19-/m1/s1
InChIKeyYMDWIUBMWVCPSC-LJQANCHMSA-N
XLogP3.28
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171847268) is 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-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-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is Cc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1CC[C@@H](O)CO.
What is the InChIKey of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is YMDWIUBMWVCPSC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-14-20(11-28-29(14)5-4-19(32)13-31)16-7-22(23-17(9-26)10-27-30(23)12-16)33-21-3-2-18(24)6-15(21)8-25/h2-3,6-7,10-12,19,31-32H,4-5,13H2,1H3/t19-/m1/s1.
What are the key properties of 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 462.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-3,4-dihydroxybutyl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171847268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).