1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile

C24H29N7O — CID 174261207

IUPAC1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESCOCCC1(C#N)CC(N2C3CCC2CN(c2ccnn4cc(-c5cn[nH]c5)cc24)C3)C1
InChIInChI=1S/C24H29N7O/c1-32-7-5-24(16-25)9-21(10-24)31-19-2-3-20(31)15-29(14-19)22-4-6-28-30-13-17(8-23(22)30)18-11-26-27-12-18/h4,6,8,11-13,19-21H,2-3,5,7,9-10,14-15H2,1H3,(H,26,27)
InChIKeyRAYREOJYLCXYMR-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.09
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile

1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (PubChem CID 174261207) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
PubChem CID174261207
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESCOCCC1(C#N)CC(N2C3CCC2CN(c2ccnn4cc(-c5cn[nH]c5)cc24)C3)C1
InChIInChI=1S/C24H29N7O/c1-32-7-5-24(16-25)9-21(10-24)31-19-2-3-20(31)15-29(14-19)22-4-6-28-30-13-17(8-23(22)30)18-11-26-27-12-18/h4,6,8,11-13,19-21H,2-3,5,7,9-10,14-15H2,1H3,(H,26,27)
InChIKeyRAYREOJYLCXYMR-UHFFFAOYSA-N
XLogP3.09
TPSA85.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (CID 174261207) is 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is COCCC1(C#N)CC(N2C3CCC2CN(c2ccnn4cc(-c5cn[nH]c5)cc24)C3)C1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The InChIKey is RAYREOJYLCXYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-32-7-5-24(16-25)9-21(10-24)31-19-2-3-20(31)15-29(14-19)22-4-6-28-30-13-17(8-23(22)30)18-11-26-27-12-18/h4,6,8,11-13,19-21H,2-3,5,7,9-10,14-15H2,1H3,(H,26,27).
What are the key properties of 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile has a molecular weight of 431.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[3-[6-(1H-pyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 174261207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).