4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine

C21H24F2N6 — CID 170704794

IUPAC4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C4CC(F)(F)C4)ccnn3c2)cn1
InChIInChI=1S/C21H24F2N6/c1-26-10-15(9-25-26)14-6-20-19(4-5-24-28(20)11-14)27-12-16-2-3-17(13-27)29(16)18-7-21(22,23)8-18/h4-6,9-11,16-18H,2-3,7-8,12-13H2,1H3
InChIKeyYMYIKBQRWOEPLU-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.19
Rot. Bonds3

About 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine

4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine (PubChem CID 170704794) has the molecular formula C21H24F2N6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Name4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine
PubChem CID170704794
Molecular FormulaC21H24F2N6
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C4CC(F)(F)C4)ccnn3c2)cn1
InChIInChI=1S/C21H24F2N6/c1-26-10-15(9-25-26)14-6-20-19(4-5-24-28(20)11-14)27-12-16-2-3-17(13-27)29(16)18-7-21(22,23)8-18/h4-6,9-11,16-18H,2-3,7-8,12-13H2,1H3
InChIKeyYMYIKBQRWOEPLU-UHFFFAOYSA-N
XLogP3.19
TPSA41.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine?
The IUPAC name of 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine (CID 170704794) is 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine.
What is the SMILES notation for 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine?
The canonical SMILES for 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine is Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C4CC(F)(F)C4)ccnn3c2)cn1.
What is the InChIKey of 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine?
The InChIKey is YMYIKBQRWOEPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6/c1-26-10-15(9-25-26)14-6-20-19(4-5-24-28(20)11-14)27-12-16-2-3-17(13-27)29(16)18-7-21(22,23)8-18/h4-6,9-11,16-18H,2-3,7-8,12-13H2,1H3.
What are the key properties of 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine?
4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine has a molecular weight of 398.46 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 170704794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).