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

C21H22FN7O — CID 67116626

IUPAC[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4ccccc4-c4ncn(C)n4)CC3C2)ncc1F
InChIInChI=1S/C21H22FN7O/c1-13-18(22)7-23-21(25-13)29-10-14-8-28(9-15(14)11-29)20(30)17-6-4-3-5-16(17)19-24-12-27(2)26-19/h3-7,12,14-15H,8-11H2,1-2H3
InChIKeyOIIUFHFKINSBPW-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.93
Rot. Bonds3

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

[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone (PubChem CID 67116626) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone
PubChem CID67116626
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4ccccc4-c4ncn(C)n4)CC3C2)ncc1F
InChIInChI=1S/C21H22FN7O/c1-13-18(22)7-23-21(25-13)29-10-14-8-28(9-15(14)11-29)20(30)17-6-4-3-5-16(17)19-24-12-27(2)26-19/h3-7,12,14-15H,8-11H2,1-2H3
InChIKeyOIIUFHFKINSBPW-UHFFFAOYSA-N
XLogP1.93
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116901
[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116349
[2-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-[2-(4,5,6-trimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 138613002
2-(2-quinazolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzonitrile
CID 90250955
[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
(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 135144580
[2-(6-methyl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116353
[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 56901001
(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 52917816
[2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 52917245
[(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 165124178

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone?
The IUPAC name of [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone (CID 67116626) is [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone.
What is the SMILES notation for [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone?
The canonical SMILES for [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone is Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4ncn(C)n4)CC3C2)ncc1F.
What is the InChIKey of [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone?
The InChIKey is OIIUFHFKINSBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-13-18(22)7-23-21(25-13)29-10-14-8-28(9-15(14)11-29)20(30)17-6-4-3-5-16(17)19-24-12-27(2)26-19/h3-7,12,14-15H,8-11H2,1-2H3.
What are the key properties of [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone?
[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone has a molecular weight of 407.45 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanone is sourced from PubChem (CID 67116626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).