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

C22H24FN7O — CID 67116413

IUPAC[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC3C2)nc(C)c1C
InChIInChI=1S/C22H24FN7O/c1-13-14(2)26-22(27-15(13)3)29-11-16-9-28(10-17(16)12-29)21(31)18-5-4-6-19(23)20(18)30-24-7-8-25-30/h4-8,16-17H,9-12H2,1-3H3
InChIKeyKDHLPRRQACKDAW-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.33
Rot. Bonds3

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

[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 67116413) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID67116413
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC3C2)nc(C)c1C
InChIInChI=1S/C22H24FN7O/c1-13-14(2)26-22(27-15(13)3)29-11-16-9-28(10-17(16)12-29)21(31)18-5-4-6-19(23)20(18)30-24-7-8-25-30/h4-8,16-17H,9-12H2,1-3H3
InChIKeyKDHLPRRQACKDAW-UHFFFAOYSA-N
XLogP2.33
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 67116413) is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC3C2)nc(C)c1C.
What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is KDHLPRRQACKDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-13-14(2)26-22(27-15(13)3)29-11-16-9-28(10-17(16)12-29)21(31)18-5-4-6-19(23)20(18)30-24-7-8-25-30/h4-8,16-17H,9-12H2,1-3H3.
What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 421.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 67116413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).