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

C20H20FN7O — CID 67116623

IUPAC[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)ncc1F
InChIInChI=1S/C20H20FN7O/c1-13-17(21)8-22-20(25-13)27-11-14-9-26(10-15(14)12-27)19(29)16-4-2-3-5-18(16)28-23-6-7-24-28/h2-8,14-15H,9-12H2,1H3
InChIKeyCLGWPXIYAWVVKW-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.71
Rot. Bonds3

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

[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 67116623) has the molecular formula C20H20FN7O and a molecular weight of 393.43 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-(triazol-2-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-(triazol-2-yl)phenyl]methanone
PubChem CID67116623
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)ncc1F
InChIInChI=1S/C20H20FN7O/c1-13-17(21)8-22-20(25-13)27-11-14-9-26(10-15(14)12-27)19(29)16-4-2-3-5-18(16)28-23-6-7-24-28/h2-8,14-15H,9-12H2,1H3
InChIKeyCLGWPXIYAWVVKW-UHFFFAOYSA-N
XLogP1.71
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.71
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-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

Min-202
CID 67116280
Seltorexant
CID 86278359
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CID 24808514
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965286
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}5,6,7,8-tetrahydroquinazoline
CID 24965643
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 46868665
(4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 46883808
(3-(7-fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-9-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 49797987
[9-(7-Fluoroquinazolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 49797988
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 122191744
2-{(5S)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 46868793

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-(triazol-2-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-(triazol-2-yl)phenyl]methanone (CID 67116623) is [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-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-(triazol-2-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-(triazol-2-yl)phenyl]methanone is Cc1nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)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-(triazol-2-yl)phenyl]methanone?
The InChIKey is CLGWPXIYAWVVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-13-17(21)8-22-20(25-13)27-11-14-9-26(10-15(14)12-27)19(29)16-4-2-3-5-18(16)28-23-6-7-24-28/h2-8,14-15H,9-12H2,1H3.
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-(triazol-2-yl)phenyl]methanone?
[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 393.43 g/mol, XLogP of 1.71, 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-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).