4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C22H20FN7OS — CID 171847230

IUPAC4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCc1c(-c2cc(Sc3ncccc3F)c3c(C#N)cnn3c2)cnn1[C@@H]1CCNC[C@H]1O
InChIInChI=1S/C22H20FN7OS/c1-13-16(10-28-30(13)18-4-6-25-11-19(18)31)14-7-20(32-22-17(23)3-2-5-26-22)21-15(8-24)9-27-29(21)12-14/h2-3,5,7,9-10,12,18-19,25,31H,4,6,11H2,1H3/t18-,19-/m1/s1
InChIKeyXCKFDAWYPNDZFJ-RTBURBONSA-N
MW449.52 g/mol
LogP2.96
Rot. Bonds4

About 4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171847230) has the molecular formula C22H20FN7OS and a molecular weight of 449.52 g/mol. Its IUPAC name is 4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID171847230
Molecular FormulaC22H20FN7OS
Molecular Weight449.52 g/mol
Exact Mass449.14
IUPAC Name4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCc1c(-c2cc(Sc3ncccc3F)c3c(C#N)cnn3c2)cnn1[C@@H]1CCNC[C@H]1O
InChIInChI=1S/C22H20FN7OS/c1-13-16(10-28-30(13)18-4-6-25-11-19(18)31)14-7-20(32-22-17(23)3-2-5-26-22)21-15(8-24)9-27-29(21)12-14/h2-3,5,7,9-10,12,18-19,25,31H,4,6,11H2,1H3/t18-,19-/m1/s1
InChIKeyXCKFDAWYPNDZFJ-RTBURBONSA-N
XLogP2.96
TPSA104.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171847230) is 4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is Cc1c(-c2cc(Sc3ncccc3F)c3c(C#N)cnn3c2)cnn1[C@@H]1CCNC[C@H]1O.
What is the InChIKey of 4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is XCKFDAWYPNDZFJ-RTBURBONSA-N. The full InChI is InChI=1S/C22H20FN7OS/c1-13-16(10-28-30(13)18-4-6-25-11-19(18)31)14-7-20(32-22-17(23)3-2-5-26-22)21-15(8-24)9-27-29(21)12-14/h2-3,5,7,9-10,12,18-19,25,31H,4,6,11H2,1H3/t18-,19-/m1/s1.
What are the key properties of 4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 449.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-2-pyridinyl)sulfanyl]-6-[1-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171847230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).