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

C23H24FN5OS — CID 70980992

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(5-methyl-1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4ncc(C)s4)CC3C2)n1
InChIInChI=1S/C23H24FN5OS/c1-13-7-14(2)27-23(26-13)29-11-16-9-28(10-17(16)12-29)22(30)20-18(5-4-6-19(20)24)21-25-8-15(3)31-21/h4-8,16-17H,9-12H2,1-3H3
InChIKeyHQWKDVMCBBBGAG-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.87
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-(5-methyl-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-(5-methyl-1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 70980992) has the molecular formula C23H24FN5OS and a molecular weight of 437.54 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-(5-methyl-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-(5-methyl-1,3-thiazol-2-yl)phenyl]methanone
PubChem CID70980992
Molecular FormulaC23H24FN5OS
Molecular Weight437.54 g/mol
Exact Mass437.17
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(5-methyl-1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4ncc(C)s4)CC3C2)n1
InChIInChI=1S/C23H24FN5OS/c1-13-7-14(2)27-23(26-13)29-11-16-9-28(10-17(16)12-29)22(30)20-18(5-4-6-19(20)24)21-25-8-15(3)31-21/h4-8,16-17H,9-12H2,1-3H3
InChIKeyHQWKDVMCBBBGAG-UHFFFAOYSA-N
XLogP3.87
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.87
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-(5-methyl-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-(5-methyl-1,3-thiazol-2-yl)phenyl]methanone (CID 70980992) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(5-methyl-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-(5-methyl-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-(5-methyl-1,3-thiazol-2-yl)phenyl]methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4ncc(C)s4)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-(5-methyl-1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is HQWKDVMCBBBGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5OS/c1-13-7-14(2)27-23(26-13)29-11-16-9-28(10-17(16)12-29)22(30)20-18(5-4-6-19(20)24)21-25-8-15(3)31-21/h4-8,16-17H,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-(5-methyl-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-(5-methyl-1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 437.54 g/mol, XLogP of 3.87, 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-(5-methyl-1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 70980992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).