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

C20H19F2N7O — CID 67116373

IUPAC[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)ncc1F
InChIInChI=1S/C20H19F2N7O/c1-12-16(22)7-23-20(26-12)28-10-13-8-27(9-14(13)11-28)19(30)18-15(21)3-2-4-17(18)29-24-5-6-25-29/h2-7,13-14H,8-11H2,1H3
InChIKeyKNYQONHMBDDQFP-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.85
Rot. Bonds3

About [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(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-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 67116373) has the molecular formula C20H19F2N7O and a molecular weight of 411.42 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-fluoro-6-(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-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID67116373
Molecular FormulaC20H19F2N7O
Molecular Weight411.42 g/mol
Exact Mass411.16
IUPAC Name[2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)ncc1F
InChIInChI=1S/C20H19F2N7O/c1-12-16(22)7-23-20(26-12)28-10-13-8-27(9-14(13)11-28)19(30)18-15(21)3-2-4-17(18)29-24-5-6-25-29/h2-7,13-14H,8-11H2,1H3
InChIKeyKNYQONHMBDDQFP-UHFFFAOYSA-N
XLogP1.85
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-fluoro-6-(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-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 67116373) is [2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(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-fluoro-6-(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-fluoro-6-(triazol-2-yl)phenyl]methanone is Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-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-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is KNYQONHMBDDQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O/c1-12-16(22)7-23-20(26-12)28-10-13-8-27(9-14(13)11-28)19(30)18-15(21)3-2-4-17(18)29-24-5-6-25-29/h2-7,13-14H,8-11H2,1H3.
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-fluoro-6-(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-fluoro-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 411.42 g/mol, XLogP of 1.85, 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-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).