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

C22H22F2N6O — CID 70981830

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4[nH]ncc4F)CC3C2)n1
InChIInChI=1S/C22H22F2N6O/c1-12-6-13(2)27-22(26-12)30-10-14-8-29(9-15(14)11-30)21(31)16-4-3-5-17(23)19(16)20-18(24)7-25-28-20/h3-7,14-15H,8-11H2,1-2H3,(H,25,28)
InChIKeyKPIGJXMNYXKMSQ-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.97
Rot. Bonds3

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

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 70981830) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone
PubChem CID70981830
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4[nH]ncc4F)CC3C2)n1
InChIInChI=1S/C22H22F2N6O/c1-12-6-13(2)27-22(26-12)30-10-14-8-29(9-15(14)11-30)21(31)16-4-3-5-17(23)19(16)20-18(24)7-25-28-20/h3-7,14-15H,8-11H2,1-2H3,(H,25,28)
InChIKeyKPIGJXMNYXKMSQ-UHFFFAOYSA-N
XLogP2.97
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 52917242
[2-[4,6-bis(trideuteriomethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 71470714
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116901
(2,3-dimethoxyphenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116213
[2-(4,6-dimethyl(213C,1,3-15N2)pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 130416230
[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 52917537
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 67116830
[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 67116208
(1-bromonaphthalen-2-yl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116806
[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52919571
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(triazol-2-yl)naphthalen-2-yl]methanone
CID 67117206
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methanone
CID 170965333

Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone?
The IUPAC name of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone (CID 70981830) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone?
The canonical SMILES for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4[nH]ncc4F)CC3C2)n1.
What is the InChIKey of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is KPIGJXMNYXKMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-12-6-13(2)27-22(26-12)30-10-14-8-29(9-15(14)11-30)21(31)16-4-3-5-17(23)19(16)20-18(24)7-25-28-20/h3-7,14-15H,8-11H2,1-2H3,(H,25,28).
What are the key properties of [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone?
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone has a molecular weight of 424.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 70981830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).