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

C21H22FN7O3 — CID 67116278

IUPAC[2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(OC)nc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C21H22FN7O3/c1-31-18-8-19(32-2)26-21(25-18)28-11-13-9-27(10-14(13)12-28)20(30)16-4-3-15(22)7-17(16)29-23-5-6-24-29/h3-8,13-14H,9-12H2,1-2H3
InChIKeyNYZUFLVLUHGMMA-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.42
Rot. Bonds5

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

[2-(4,6-dimethoxypyrimidin-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 67116278) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is [2-(4,6-dimethoxypyrimidin-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-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID67116278
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name[2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(OC)nc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C21H22FN7O3/c1-31-18-8-19(32-2)26-21(25-18)28-11-13-9-27(10-14(13)12-28)20(30)16-4-3-15(22)7-17(16)29-23-5-6-24-29/h3-8,13-14H,9-12H2,1-2H3
InChIKeyNYZUFLVLUHGMMA-UHFFFAOYSA-N
XLogP1.42
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-(4,6-dimethoxypyrimidin-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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Related Compounds

Min-202
CID 67116280
Seltorexant
CID 86278359
[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964221
[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964940
[(7R)-4-(4-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 122191743
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 122180336
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 122180337
[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 122180338
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 122180339
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 122180341
[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 122180342
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 122180344

Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dimethoxypyrimidin-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-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 67116278) is [2-(4,6-dimethoxypyrimidin-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-(4,6-dimethoxypyrimidin-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-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is COc1cc(OC)nc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)n1.
What is the InChIKey of [2-(4,6-dimethoxypyrimidin-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 NYZUFLVLUHGMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-31-18-8-19(32-2)26-21(25-18)28-11-13-9-27(10-14(13)12-28)20(30)16-4-3-15(22)7-17(16)29-23-5-6-24-29/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
[2-(4,6-dimethoxypyrimidin-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 439.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,6-dimethoxypyrimidin-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 67116278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).