[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone

C22H23FN6O — CID 67116706

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ccn[nH]4)CC3C2)n1
InChIInChI=1S/C22H23FN6O/c1-13-8-14(2)26-22(25-13)29-11-15-9-28(10-16(15)12-29)21(30)17-4-3-5-18(23)20(17)19-6-7-24-27-19/h3-8,15-16H,9-12H2,1-2H3,(H,24,27)
InChIKeyWWMCPSOGOQDQPZ-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.83
Rot. Bonds3

About [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 67116706) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone
PubChem CID67116706
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ccn[nH]4)CC3C2)n1
InChIInChI=1S/C22H23FN6O/c1-13-8-14(2)26-22(25-13)29-11-15-9-28(10-16(15)12-29)21(30)17-4-3-5-18(23)20(17)19-6-7-24-27-19/h3-8,15-16H,9-12H2,1-2H3,(H,24,27)
InChIKeyWWMCPSOGOQDQPZ-UHFFFAOYSA-N
XLogP2.83
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone?
The IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone (CID 67116706) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone?
The canonical SMILES for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ccn[nH]4)CC3C2)n1.
What is the InChIKey of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is WWMCPSOGOQDQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-13-8-14(2)26-22(25-13)29-11-15-9-28(10-16(15)12-29)21(30)17-4-3-5-18(23)20(17)19-6-7-24-27-19/h3-8,15-16H,9-12H2,1-2H3,(H,24,27).
What are the key properties of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone?
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone has a molecular weight of 406.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 67116706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).