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

C21H22FN7O2 — CID 67116285

IUPAC[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C21H22FN7O2/c1-13-8-18(31-2)26-21(25-13)28-11-14-9-27(10-15(14)12-28)20(30)19-16(22)4-3-5-17(19)29-23-6-7-24-29/h3-8,14-15H,9-12H2,1-2H3
InChIKeyPTJLEESTRLFMJP-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.72
Rot. Bonds4

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

[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 67116285) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID67116285
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C21H22FN7O2/c1-13-8-18(31-2)26-21(25-13)28-11-14-9-27(10-15(14)12-28)20(30)19-16(22)4-3-5-17(19)29-23-6-7-24-29/h3-8,14-15H,9-12H2,1-2H3
InChIKeyPTJLEESTRLFMJP-UHFFFAOYSA-N
XLogP1.72
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-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 [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 67116285) is [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is COc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1.
What is the InChIKey of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is PTJLEESTRLFMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-13-8-18(31-2)26-21(25-13)28-11-14-9-27(10-15(14)12-28)20(30)19-16(22)4-3-5-17(19)29-23-6-7-24-29/h3-8,14-15H,9-12H2,1-2H3.
What are the key properties of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 423.45 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methoxy-6-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 67116285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).