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

C21H22FN7O — CID 52917751

IUPAC[2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(C)c(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C21H22FN7O/c1-13-8-23-14(2)20(26-13)27-9-15-11-28(12-16(15)10-27)21(30)18-4-3-17(22)7-19(18)29-24-5-6-25-29/h3-8,15-16H,9-12H2,1-2H3
InChIKeyFXOPOHQZYZVMKV-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.02
Rot. Bonds3

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

[2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 52917751) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID52917751
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name[2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(C)c(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C21H22FN7O/c1-13-8-23-14(2)20(26-13)27-9-15-11-28(12-16(15)10-27)21(30)18-4-3-17(22)7-19(18)29-24-5-6-25-29/h3-8,15-16H,9-12H2,1-2H3
InChIKeyFXOPOHQZYZVMKV-UHFFFAOYSA-N
XLogP2.02
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 52917751) is [2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is Cc1cnc(C)c(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)n1.
What is the InChIKey of [2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is FXOPOHQZYZVMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-13-8-23-14(2)20(26-13)27-9-15-11-28(12-16(15)10-27)21(30)18-4-3-17(22)7-19(18)29-24-5-6-25-29/h3-8,15-16H,9-12H2,1-2H3.
What are the key properties of [2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
[2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 407.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,6-dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 52917751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).