4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C26H24ClN7O — CID 134436902

IUPAC4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCOc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(Cl)nc3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C26H24ClN7O/c1-2-35-22-8-23(26-19(9-28)12-31-34(26)16-22)18-4-6-25(30-11-18)32-14-20-7-21(15-32)33(20)13-17-3-5-24(27)29-10-17/h3-6,8,10-12,16,20-21H,2,7,13-15H2,1H3
InChIKeyJWVZWYOKCOFWQB-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.18
Rot. Bonds6

About 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134436902) has the molecular formula C26H24ClN7O and a molecular weight of 485.98 g/mol. Its IUPAC name is 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID134436902
Molecular FormulaC26H24ClN7O
Molecular Weight485.98 g/mol
Exact Mass485.17
IUPAC Name4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCOc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(Cl)nc3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C26H24ClN7O/c1-2-35-22-8-23(26-19(9-28)12-31-34(26)16-22)18-4-6-25(30-11-18)32-14-20-7-21(15-32)33(20)13-17-3-5-24(27)29-10-17/h3-6,8,10-12,16,20-21H,2,7,13-15H2,1H3
InChIKeyJWVZWYOKCOFWQB-UHFFFAOYSA-N
XLogP4.18
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134436902) is 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(Cl)nc3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is JWVZWYOKCOFWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O/c1-2-35-22-8-23(26-19(9-28)12-31-34(26)16-22)18-4-6-25(30-11-18)32-14-20-7-21(15-32)33(20)13-17-3-5-24(27)29-10-17/h3-6,8,10-12,16,20-21H,2,7,13-15H2,1H3.
What are the key properties of 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 485.98 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134436902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).