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

C22H23F2N7 — CID 170704790

IUPAC3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESN#CC1CC(N2C3CCC2CN(c2ccnn4cc(-c5cnn(C(F)F)c5)cc24)C3)C1
InChIInChI=1S/C22H23F2N7/c23-22(24)30-11-16(9-27-30)15-7-21-20(3-4-26-29(21)10-15)28-12-17-1-2-18(13-28)31(17)19-5-14(6-19)8-25/h3-4,7,9-11,14,17-19,22H,1-2,5-6,12-13H2
InChIKeyFJZSOWKJVUOODB-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.55
Rot. Bonds4

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

3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (PubChem CID 170704790) has the molecular formula C22H23F2N7 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[3-[6-[1-(difluoromethyl)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 Name3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
PubChem CID170704790
Molecular FormulaC22H23F2N7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESN#CC1CC(N2C3CCC2CN(c2ccnn4cc(-c5cnn(C(F)F)c5)cc24)C3)C1
InChIInChI=1S/C22H23F2N7/c23-22(24)30-11-16(9-27-30)15-7-21-20(3-4-26-29(21)10-15)28-12-17-1-2-18(13-28)31(17)19-5-14(6-19)8-25/h3-4,7,9-11,14,17-19,22H,1-2,5-6,12-13H2
InChIKeyFJZSOWKJVUOODB-UHFFFAOYSA-N
XLogP3.55
TPSA65.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[1-(difluoromethyl)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 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (CID 170704790) is 3-[3-[6-[1-(difluoromethyl)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 3-[3-[6-[1-(difluoromethyl)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 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is N#CC1CC(N2C3CCC2CN(c2ccnn4cc(-c5cnn(C(F)F)c5)cc24)C3)C1.
What is the InChIKey of 3-[3-[6-[1-(difluoromethyl)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 FJZSOWKJVUOODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7/c23-22(24)30-11-16(9-27-30)15-7-21-20(3-4-26-29(21)10-15)28-12-17-1-2-18(13-28)31(17)19-5-14(6-19)8-25/h3-4,7,9-11,14,17-19,22H,1-2,5-6,12-13H2.
What are the key properties of 3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
3-[3-[6-[1-(difluoromethyl)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 423.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[1-(difluoromethyl)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 170704790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).