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

C23H24FN5O2S — CID 70981838

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(2-methoxy-1,3-thiazol-5-yl)phenyl]methanone
SMILESCOc1ncc(-c2cccc(F)c2C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)s1
InChIInChI=1S/C23H24FN5O2S/c1-13-7-14(2)27-22(26-13)29-11-15-9-28(10-16(15)12-29)21(30)20-17(5-4-6-18(20)24)19-8-25-23(31-3)32-19/h4-8,15-16H,9-12H2,1-3H3
InChIKeyLZFCIIASMJXZQJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.57
Rot. Bonds4

About [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(2-methoxy-1,3-thiazol-5-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-(2-methoxy-1,3-thiazol-5-yl)phenyl]methanone (PubChem CID 70981838) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 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-(2-methoxy-1,3-thiazol-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]-[2-fluoro-6-(2-methoxy-1,3-thiazol-5-yl)phenyl]methanone
PubChem CID70981838
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(2-methoxy-1,3-thiazol-5-yl)phenyl]methanone
SMILESCOc1ncc(-c2cccc(F)c2C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)s1
InChIInChI=1S/C23H24FN5O2S/c1-13-7-14(2)27-22(26-13)29-11-15-9-28(10-16(15)12-29)21(30)20-17(5-4-6-18(20)24)19-8-25-23(31-3)32-19/h4-8,15-16H,9-12H2,1-3H3
InChIKeyLZFCIIASMJXZQJ-UHFFFAOYSA-N
XLogP3.57
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(2-methoxy-1,3-thiazol-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]-[2-fluoro-6-(2-methoxy-1,3-thiazol-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]-[2-fluoro-6-(2-methoxy-1,3-thiazol-5-yl)phenyl]methanone (CID 70981838) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(2-methoxy-1,3-thiazol-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]-[2-fluoro-6-(2-methoxy-1,3-thiazol-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]-[2-fluoro-6-(2-methoxy-1,3-thiazol-5-yl)phenyl]methanone is COc1ncc(-c2cccc(F)c2C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)s1.
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-(2-methoxy-1,3-thiazol-5-yl)phenyl]methanone?
The InChIKey is LZFCIIASMJXZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-13-7-14(2)27-22(26-13)29-11-15-9-28(10-16(15)12-29)21(30)20-17(5-4-6-18(20)24)19-8-25-23(31-3)32-19/h4-8,15-16H,9-12H2,1-3H3.
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-(2-methoxy-1,3-thiazol-5-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-(2-methoxy-1,3-thiazol-5-yl)phenyl]methanone has a molecular weight of 453.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-methoxy-1,3-thiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 70981838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).