cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C21H22F2N6O — CID 164572826

IUPACcyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1C2CCC1CN(c1ccnn3cc(-c4cnn(C(F)F)c4)cc13)C2
InChIInChI=1S/C21H22F2N6O/c22-21(23)28-10-15(8-25-28)14-7-19-18(5-6-24-27(19)9-14)26-11-16-3-4-17(12-26)29(16)20(30)13-1-2-13/h5-10,13,16-17,21H,1-4,11-12H2
InChIKeyBMWYJRSKBQWFOR-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.18
Rot. Bonds4

About cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164572826) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID164572826
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Namecyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1C2CCC1CN(c1ccnn3cc(-c4cnn(C(F)F)c4)cc13)C2
InChIInChI=1S/C21H22F2N6O/c22-21(23)28-10-15(8-25-28)14-7-19-18(5-6-24-27(19)9-14)26-11-16-3-4-17(12-26)29(16)20(30)13-1-2-13/h5-10,13,16-17,21H,1-4,11-12H2
InChIKeyBMWYJRSKBQWFOR-UHFFFAOYSA-N
XLogP3.18
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone 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 cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164572826) is cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(C1CC1)N1C2CCC1CN(c1ccnn3cc(-c4cnn(C(F)F)c4)cc13)C2.
What is the InChIKey of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is BMWYJRSKBQWFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c22-21(23)28-10-15(8-25-28)14-7-19-18(5-6-24-27(19)9-14)26-11-16-3-4-17(12-26)29(16)20(30)13-1-2-13/h5-10,13,16-17,21H,1-4,11-12H2.
What are the key properties of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 412.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164572826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).