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

C23H25FN6O — CID 70981520

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1-methylimidazol-4-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4cn(C)cn4)CC3C2)n1
InChIInChI=1S/C23H25FN6O/c1-14-7-15(2)27-23(26-14)30-10-16-8-29(9-17(16)11-30)22(31)21-18(5-4-6-19(21)24)20-12-28(3)13-25-20/h4-7,12-13,16-17H,8-11H2,1-3H3
InChIKeyXXZJDHIUQQCTII-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.84
Rot. Bonds3

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

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1-methylimidazol-4-yl)phenyl]methanone (PubChem CID 70981520) has the molecular formula C23H25FN6O and a molecular weight of 420.49 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]-[2-fluoro-6-(1-methylimidazol-4-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]-[2-fluoro-6-(1-methylimidazol-4-yl)phenyl]methanone
PubChem CID70981520
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1-methylimidazol-4-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4cn(C)cn4)CC3C2)n1
InChIInChI=1S/C23H25FN6O/c1-14-7-15(2)27-23(26-14)30-10-16-8-29(9-17(16)11-30)22(31)21-18(5-4-6-19(21)24)20-12-28(3)13-25-20/h4-7,12-13,16-17H,8-11H2,1-3H3
InChIKeyXXZJDHIUQQCTII-UHFFFAOYSA-N
XLogP2.84
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-[2-fluoro-6-(1-methylimidazol-4-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]-[2-fluoro-6-(1-methylimidazol-4-yl)phenyl]methanone (CID 70981520) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1-methylimidazol-4-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]-[2-fluoro-6-(1-methylimidazol-4-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]-[2-fluoro-6-(1-methylimidazol-4-yl)phenyl]methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4cn(C)cn4)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]-[2-fluoro-6-(1-methylimidazol-4-yl)phenyl]methanone?
The InChIKey is XXZJDHIUQQCTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-14-7-15(2)27-23(26-14)30-10-16-8-29(9-17(16)11-30)22(31)21-18(5-4-6-19(21)24)20-12-28(3)13-25-20/h4-7,12-13,16-17H,8-11H2,1-3H3.
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]-[2-fluoro-6-(1-methylimidazol-4-yl)phenyl]methanone?
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1-methylimidazol-4-yl)phenyl]methanone has a molecular weight of 420.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-[2-fluoro-6-(1-methylimidazol-4-yl)phenyl]methanone is sourced from PubChem (CID 70981520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).