1-(methoxymethyl)-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

C23H27N7O — CID 174261240

IUPAC1-(methoxymethyl)-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
SMILESCOCC1(C#N)CC(N2C3CCC2CN(c2ccnn4cc(-c5cn[nH]c5)cc24)C3)C1
InChIInChI=1S/C23H27N7O/c1-31-15-23(14-24)7-20(8-23)30-18-2-3-19(30)13-28(12-18)21-4-5-27-29-11-16(6-22(21)29)17-9-25-26-10-17/h4-6,9-11,18-20H,2-3,7-8,12-13,15H2,1H3,(H,25,26)
InChIKeyXIBTXDYAXHPPNZ-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.70
Rot. Bonds5

About 1-(methoxymethyl)-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-(methoxymethyl)-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 174261240) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-(methoxymethyl)-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-(methoxymethyl)-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 CID174261240
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name1-(methoxymethyl)-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
SMILESCOCC1(C#N)CC(N2C3CCC2CN(c2ccnn4cc(-c5cn[nH]c5)cc24)C3)C1
InChIInChI=1S/C23H27N7O/c1-31-15-23(14-24)7-20(8-23)30-18-2-3-19(30)13-28(12-18)21-4-5-27-29-11-16(6-22(21)29)17-9-25-26-10-17/h4-6,9-11,18-20H,2-3,7-8,12-13,15H2,1H3,(H,25,26)
InChIKeyXIBTXDYAXHPPNZ-UHFFFAOYSA-N
XLogP2.70
TPSA85.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(methoxymethyl)-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

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Related Compounds

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
3-[(1R,5R)-3-[6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutan-1-ol
CID 176888374
6-(1-methylpyrazol-4-yl)-4-[8-(2-oxaspiro[3.3]heptan-7-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[1,2-b]pyridazine
CID 170704866
4-[1-(dicyclopropylmethyl)pyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyridine
CID 172859475
3-[(5R)-3-[2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
CID 175983100
4-hydroxy-6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848572
(3S)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrrolidin-3-amine
CID 175735086
(3R)-1-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrrolidin-3-amine
CID 175735098
4-[(4-methyl-3-pyridinyl)sulfanyl]-6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847960
(1E,3E)-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[1,2-b]pyridazin-6-yl]-1-methoxybuta-1,3-diene-1,4-diamine
CID 164573020
(1R,2S,6S,7S)-9-(methoxymethyl)-4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carbonitrile
CID 99978488
1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile
CID 118878264

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-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-(methoxymethyl)-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 174261240) is 1-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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 COCC1(C#N)CC(N2C3CCC2CN(c2ccnn4cc(-c5cn[nH]c5)cc24)C3)C1.
What is the InChIKey of 1-(methoxymethyl)-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 XIBTXDYAXHPPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-31-15-23(14-24)7-20(8-23)30-18-2-3-19(30)13-28(12-18)21-4-5-27-29-11-16(6-22(21)29)17-9-25-26-10-17/h4-6,9-11,18-20H,2-3,7-8,12-13,15H2,1H3,(H,25,26).
What are the key properties of 1-(methoxymethyl)-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-(methoxymethyl)-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 417.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-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 174261240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).