4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile

C23H22ClFN8O2 — CID 164920552

IUPAC4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
SMILESCc1c(-c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1C1CCN(C#N)CC1
InChIInChI=1S/C23H22ClFN8O2/c1-14-22(29-30-33(14)17-4-6-31(13-26)7-5-17)15-8-20(23-18(24)10-28-32(23)11-15)35-21(12-34)19-3-2-16(25)9-27-19/h2-3,8-11,17,21,34H,4-7,12H2,1H3
InChIKeyOYUCEQFRNJABJW-UHFFFAOYSA-N
MW496.93 g/mol
LogP3.32
Rot. Bonds6

About 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile

4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile (PubChem CID 164920552) has the molecular formula C23H22ClFN8O2 and a molecular weight of 496.93 g/mol. Its IUPAC name is 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
PubChem CID164920552
Molecular FormulaC23H22ClFN8O2
Molecular Weight496.93 g/mol
Exact Mass496.15
IUPAC Name4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
SMILESCc1c(-c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1C1CCN(C#N)CC1
InChIInChI=1S/C23H22ClFN8O2/c1-14-22(29-30-33(14)17-4-6-31(13-26)7-5-17)15-8-20(23-18(24)10-28-32(23)11-15)35-21(12-34)19-3-2-16(25)9-27-19/h2-3,8-11,17,21,34H,4-7,12H2,1H3
InChIKeyOYUCEQFRNJABJW-UHFFFAOYSA-N
XLogP3.32
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?
The IUPAC name of 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile (CID 164920552) is 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile.
What is the SMILES notation for 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?
The canonical SMILES for 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile is Cc1c(-c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1C1CCN(C#N)CC1.
What is the InChIKey of 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?
The InChIKey is OYUCEQFRNJABJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN8O2/c1-14-22(29-30-33(14)17-4-6-31(13-26)7-5-17)15-8-20(23-18(24)10-28-32(23)11-15)35-21(12-34)19-3-2-16(25)9-27-19/h2-3,8-11,17,21,34H,4-7,12H2,1H3.
What are the key properties of 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?
4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile has a molecular weight of 496.93 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 164920552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).