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

C22H23F2N7O2 — CID 70982658

IUPAC[4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4ccc(OC(F)F)cc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C22H23F2N7O2/c1-13-7-14(2)28-22(27-13)30-11-15-9-29(10-16(15)12-30)20(32)18-4-3-17(33-21(23)24)8-19(18)31-25-5-6-26-31/h3-8,15-16,21H,9-12H2,1-2H3
InChIKeyDNGGSGGZUCXLOS-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.48
Rot. Bonds5

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

[4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 70982658) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID70982658
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Name[4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4ccc(OC(F)F)cc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C22H23F2N7O2/c1-13-7-14(2)28-22(27-13)30-11-15-9-29(10-16(15)12-30)20(32)18-4-3-17(33-21(23)24)8-19(18)31-25-5-6-26-31/h3-8,15-16,21H,9-12H2,1-2H3
InChIKeyDNGGSGGZUCXLOS-UHFFFAOYSA-N
XLogP2.48
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(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
2-(4,6-Dimethoxypyrimidin-2-yl)-5-{[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}octahydropyrrolo[3,4-c]pyrrole
CID 52917465
[2-(4,6-Dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 52917612
4-[5-{[2-Fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-6-methoxy-N,N-dimethylpyrimidin-2-amine
CID 52917812
4-[5-{[5-Fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-6-methoxy-N,N-dimethylpyrimidin-2-amine
CID 52917814
4-Methoxy-N,N-dimethyl-6-[5-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}hexahydropyrrolo-[3,4-c]pyrrol-2(1H)-yl]pyrimidin-2-amine
CID 52917815
4-[5-{[4-Fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-6-methoxy-N,N-dimethylpyrimidin-2-amine
CID 52917890
(5-Methoxy-2-(2H-1,2,3-triazol-2-yl)phenyl)(5-(4,5,6-trimethylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methanone
CID 67116214
[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
[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
[2-(5-Chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 67116324
[2-(4,6-Dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116345

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 70982658) is [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4ccc(OC(F)F)cc4-n4nccn4)CC3C2)n1.
What is the InChIKey of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is DNGGSGGZUCXLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c1-13-7-14(2)28-22(27-13)30-11-15-9-29(10-16(15)12-30)20(32)18-4-3-17(33-21(23)24)8-19(18)31-25-5-6-26-31/h3-8,15-16,21H,9-12H2,1-2H3.
What are the key properties of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 455.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 70982658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).