6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C20H18F3N5OS — CID 162725459

IUPAC6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCN1CCN(c2ccc(-c3cc(OSC(F)(F)F)c4c(C#N)cnn4c3)cc2)CC1
InChIInChI=1S/C20H18F3N5OS/c1-26-6-8-27(9-7-26)17-4-2-14(3-5-17)15-10-18(29-30-20(21,22)23)19-16(11-24)12-25-28(19)13-15/h2-5,10,12-13H,6-9H2,1H3
InChIKeyOKRXTBXQIMESMU-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.17
Rot. Bonds4

About 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 162725459) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID162725459
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCN1CCN(c2ccc(-c3cc(OSC(F)(F)F)c4c(C#N)cnn4c3)cc2)CC1
InChIInChI=1S/C20H18F3N5OS/c1-26-6-8-27(9-7-26)17-4-2-14(3-5-17)15-10-18(29-30-20(21,22)23)19-16(11-24)12-25-28(19)13-15/h2-5,10,12-13H,6-9H2,1H3
InChIKeyOKRXTBXQIMESMU-UHFFFAOYSA-N
XLogP4.17
TPSA56.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[3-cyano-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridin-4-yl]oxy-2-pyridinyl]prop-2-enamide
CID 171521116
6-(2-methoxypropoxy)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134437076
6-(1-methyl-2-oxo-4-pyridinyl)-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171521275
tert-butyl 4-[4-[4-[6-[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]phenyl]piperazine-1-carboxylate
CID 162726516
6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171521166
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583
[3-cyano-6-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate
CID 166792897
4-(2-cyano-4-fluorophenyl)sulfanyl-6-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848273
6-(1-methylpyrazol-4-yl)-4-[6-[4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 126740224
4-[6-[4-(2-methoxy-3-methylbutyl)piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 126740223
4-(2-cyano-4-fluorophenyl)sulfanyl-6-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847950
6-(1-methylpyrazol-4-yl)-4-[6-(4-prop-1-enylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 175933963

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 162725459) is 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is CN1CCN(c2ccc(-c3cc(OSC(F)(F)F)c4c(C#N)cnn4c3)cc2)CC1.
What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is OKRXTBXQIMESMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c1-26-6-8-27(9-7-26)17-4-2-14(3-5-17)15-10-18(29-30-20(21,22)23)19-16(11-24)12-25-28(19)13-15/h2-5,10,12-13H,6-9H2,1H3.
What are the key properties of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 433.46 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethylsulfanyloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 162725459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).