[3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone

C22H23FN6O — CID 75952592

IUPAC[3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone
SMILESCc1cc(C)nc(N2CCC3CN(C(=O)c4cccc(F)c4-n4cccn4)C3C2)n1
InChIInChI=1S/C22H23FN6O/c1-14-11-15(2)26-22(25-14)27-10-7-16-12-28(19(16)13-27)21(30)17-5-3-6-18(23)20(17)29-9-4-8-24-29/h3-6,8-9,11,16,19H,7,10,12-13H2,1-2H3
InChIKeyARCNMXAESGIZJJ-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.77
Rot. Bonds3

About [3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone

[3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone (PubChem CID 75952592) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is [3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone
PubChem CID75952592
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name[3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone
SMILESCc1cc(C)nc(N2CCC3CN(C(=O)c4cccc(F)c4-n4cccn4)C3C2)n1
InChIInChI=1S/C22H23FN6O/c1-14-11-15(2)26-22(25-14)27-10-7-16-12-28(19(16)13-27)21(30)17-5-3-6-18(23)20(17)29-9-4-8-24-29/h3-6,8-9,11,16,19H,7,10,12-13H2,1-2H3
InChIKeyARCNMXAESGIZJJ-UHFFFAOYSA-N
XLogP2.77
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone (CID 75952592) is [3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone is Cc1cc(C)nc(N2CCC3CN(C(=O)c4cccc(F)c4-n4cccn4)C3C2)n1.
What is the InChIKey of [3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is ARCNMXAESGIZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-14-11-15(2)26-22(25-14)27-10-7-16-12-28(19(16)13-27)21(30)17-5-3-6-18(23)20(17)29-9-4-8-24-29/h3-6,8-9,11,16,19H,7,10,12-13H2,1-2H3.
What are the key properties of [3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone?
[3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 406.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-(3-fluoro-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 75952592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).