[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

C24H23F4N7O — CID 52917752

IUPAC[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCN(C)c1nc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H23F4N7O/c1-33(2)23-31-19(24(26,27)28)9-20(32-23)34-10-14-12-35(13-15(14)11-34)22(36)18-8-16(25)4-5-17(18)21-29-6-3-7-30-21/h3-9,14-15H,10-13H2,1-2H3
InChIKeyBQDJUPOFYUFZEV-UHFFFAOYSA-N
MW501.49 g/mol
LogP3.37
Rot. Bonds4

About [2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 52917752) has the molecular formula C24H23F4N7O and a molecular weight of 501.49 g/mol. Its IUPAC name is [2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID52917752
Molecular FormulaC24H23F4N7O
Molecular Weight501.49 g/mol
Exact Mass501.19
IUPAC Name[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCN(C)c1nc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H23F4N7O/c1-33(2)23-31-19(24(26,27)28)9-20(32-23)34-10-14-12-35(13-15(14)11-34)22(36)18-8-16(25)4-5-17(18)21-29-6-3-7-30-21/h3-9,14-15H,10-13H2,1-2H3
InChIKeyBQDJUPOFYUFZEV-UHFFFAOYSA-N
XLogP3.37
TPSA78.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 52917752) is [2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is CN(C)c1nc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)cc(C(F)(F)F)n1.
What is the InChIKey of [2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is BQDJUPOFYUFZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O/c1-33(2)23-31-19(24(26,27)28)9-20(32-23)34-10-14-12-35(13-15(14)11-34)22(36)18-8-16(25)4-5-17(18)21-29-6-3-7-30-21/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of [2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 501.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 52917752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).