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

C22H22F2N6O — CID 66575658

IUPAC[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4ccc(F)cc4-c4[nH]ncc4F)CC3C2)n1
InChIInChI=1S/C22H22F2N6O/c1-12-5-13(2)27-22(26-12)30-10-14-8-29(9-15(14)11-30)21(31)17-4-3-16(23)6-18(17)20-19(24)7-25-28-20/h3-7,14-15H,8-11H2,1-2H3,(H,25,28)
InChIKeyBNMXKJWEWITKTJ-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]-[4-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]-[4-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 66575658) 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]-[4-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]-[4-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone
PubChem CID66575658
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]-[4-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC3CN(C(=O)c4ccc(F)cc4-c4[nH]ncc4F)CC3C2)n1
InChIInChI=1S/C22H22F2N6O/c1-12-5-13(2)27-22(26-12)30-10-14-8-29(9-15(14)11-30)21(31)17-4-3-16(23)6-18(17)20-19(24)7-25-28-20/h3-7,14-15H,8-11H2,1-2H3,(H,25,28)
InChIKeyBNMXKJWEWITKTJ-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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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]-[4-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]-[4-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone (CID 66575658) is [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-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]-[4-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]-[4-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone is Cc1cc(C)nc(N2CC3CN(C(=O)c4ccc(F)cc4-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]-[4-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is BNMXKJWEWITKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-12-5-13(2)27-22(26-12)30-10-14-8-29(9-15(14)11-30)21(31)17-4-3-16(23)6-18(17)20-19(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]-[4-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]-[4-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]-[4-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 66575658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).