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

C22H22FN5OS — CID 70982069

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4nccs4)CC3C2)n1
InChIInChI=1S/C22H22FN5OS/c1-13-8-14(2)26-22(25-13)28-11-15-9-27(10-16(15)12-28)21(29)19-17(4-3-5-18(19)23)20-24-6-7-30-20/h3-8,15-16H,9-12H2,1-2H3
InChIKeyYZCUBPKTIWQEBT-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.56
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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 70982069) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]methanone
PubChem CID70982069
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4nccs4)CC3C2)n1
InChIInChI=1S/C22H22FN5OS/c1-13-8-14(2)26-22(25-13)28-11-15-9-27(10-16(15)12-28)21(29)19-17(4-3-5-18(19)23)20-24-6-7-30-20/h3-8,15-16H,9-12H2,1-2H3
InChIKeyYZCUBPKTIWQEBT-UHFFFAOYSA-N
XLogP3.56
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]methanone (CID 70982069) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4nccs4)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-(1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is YZCUBPKTIWQEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-13-8-14(2)26-22(25-13)28-11-15-9-27(10-16(15)12-28)21(29)19-17(4-3-5-18(19)23)20-24-6-7-30-20/h3-8,15-16H,9-12H2,1-2H3.
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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 423.52 g/mol, XLogP of 3.56, 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-(1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 70982069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).