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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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).