4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C26H26ClN7O2 — CID 134435456

IUPAC4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOCCOc1cc(-c2ccc(N3CCN(Cc4cncc(Cl)c4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C26H26ClN7O2/c1-35-8-9-36-23-11-24(26-21(12-28)15-31-34(26)18-23)20-2-3-25(30-14-20)33-6-4-32(5-7-33)17-19-10-22(27)16-29-13-19/h2-3,10-11,13-16,18H,4-9,17H2,1H3
InChIKeyMYQDFYLZWZRBNJ-UHFFFAOYSA-N
MW503.99 g/mol
LogP3.66
Rot. Bonds8

About 4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134435456) has the molecular formula C26H26ClN7O2 and a molecular weight of 503.99 g/mol. Its IUPAC name is 4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID134435456
Molecular FormulaC26H26ClN7O2
Molecular Weight503.99 g/mol
Exact Mass503.18
IUPAC Name4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOCCOc1cc(-c2ccc(N3CCN(Cc4cncc(Cl)c4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C26H26ClN7O2/c1-35-8-9-36-23-11-24(26-21(12-28)15-31-34(26)18-23)20-2-3-25(30-14-20)33-6-4-32(5-7-33)17-19-10-22(27)16-29-13-19/h2-3,10-11,13-16,18H,4-9,17H2,1H3
InChIKeyMYQDFYLZWZRBNJ-UHFFFAOYSA-N
XLogP3.66
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Selpercatinib
CID 134436906
3-[1-(2-Chloro-5-fluorophenyl)ethoxy]-5-pyrazolo[1,5-a]pyridin-3-ylpyridin-2-amine
CID 146185205
Ret-IN-1
CID 134437053
tert-Butyl 3-(5-(3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl)pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 134435575
4-(6-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)pyridin-3-yl)-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134436703
US10023570, Example 674
CID 126740224
US10174027, Example 673
CID 126740374
US10144734, Example 206
CID 134434568
US10144734, Example 105
CID 134434589
US10144734, Example 209
CID 134434689
US10144734, Example 348
CID 134434744
US10144734, Example 45
CID 134434826

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134435456) is 4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is COCCOc1cc(-c2ccc(N3CCN(Cc4cncc(Cl)c4)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is MYQDFYLZWZRBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O2/c1-35-8-9-36-23-11-24(26-21(12-28)15-31-34(26)18-23)20-2-3-25(30-14-20)33-6-4-32(5-7-33)17-19-10-22(27)16-29-13-19/h2-3,10-11,13-16,18H,4-9,17H2,1H3.
What are the key properties of 4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 503.99 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(5-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(2-methoxyethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134435456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).