3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile

C26H24N6O — CID 118682260

IUPAC3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)N2C3CCC2C(Cn2ncc4cc(-c5cn[nH]c5)ccc42)C3)c1
InChIInChI=1S/C26H24N6O/c27-12-18-3-1-2-17(8-18)9-26(33)32-23-5-7-25(32)21(11-23)16-31-24-6-4-19(10-20(24)15-30-31)22-13-28-29-14-22/h1-4,6,8,10,13-15,21,23,25H,5,7,9,11,16H2,(H,28,29)
InChIKeyKCYPOSIGYCILNC-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.92
Rot. Bonds5

About 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile

3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile (PubChem CID 118682260) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile
PubChem CID118682260
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)N2C3CCC2C(Cn2ncc4cc(-c5cn[nH]c5)ccc42)C3)c1
InChIInChI=1S/C26H24N6O/c27-12-18-3-1-2-17(8-18)9-26(33)32-23-5-7-25(32)21(11-23)16-31-24-6-4-19(10-20(24)15-30-31)22-13-28-29-14-22/h1-4,6,8,10,13-15,21,23,25H,5,7,9,11,16H2,(H,28,29)
InChIKeyKCYPOSIGYCILNC-UHFFFAOYSA-N
XLogP3.92
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile?
The IUPAC name of 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile (CID 118682260) is 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile is N#Cc1cccc(CC(=O)N2C3CCC2C(Cn2ncc4cc(-c5cn[nH]c5)ccc42)C3)c1.
What is the InChIKey of 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile?
The InChIKey is KCYPOSIGYCILNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c27-12-18-3-1-2-17(8-18)9-26(33)32-23-5-7-25(32)21(11-23)16-31-24-6-4-19(10-20(24)15-30-31)22-13-28-29-14-22/h1-4,6,8,10,13-15,21,23,25H,5,7,9,11,16H2,(H,28,29).
What are the key properties of 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile?
3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethyl]benzonitrile is sourced from PubChem (CID 118682260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).