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

C22H24FN7O2 — CID 67116430

IUPAC[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CC3CN(c4nc(C)c(F)c(C)n4)CC3C2)c(-n2nccn2)c1
InChIInChI=1S/C22H24FN7O2/c1-13-20(23)14(2)27-22(26-13)29-11-15-9-28(10-16(15)12-29)21(31)18-5-4-17(32-3)8-19(18)30-24-6-7-25-30/h4-8,15-16H,9-12H2,1-3H3
InChIKeyOMLRZKUXAYHIPR-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.03
Rot. Bonds4

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

[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 67116430) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID67116430
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CC3CN(c4nc(C)c(F)c(C)n4)CC3C2)c(-n2nccn2)c1
InChIInChI=1S/C22H24FN7O2/c1-13-20(23)14(2)27-22(26-13)29-11-15-9-28(10-16(15)12-29)21(31)18-5-4-17(32-3)8-19(18)30-24-6-7-25-30/h4-8,15-16H,9-12H2,1-3H3
InChIKeyOMLRZKUXAYHIPR-UHFFFAOYSA-N
XLogP2.03
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 67116430) is [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1ccc(C(=O)N2CC3CN(c4nc(C)c(F)c(C)n4)CC3C2)c(-n2nccn2)c1.
What is the InChIKey of [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is OMLRZKUXAYHIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-13-20(23)14(2)27-22(26-13)29-11-15-9-28(10-16(15)12-29)21(31)18-5-4-17(32-3)8-19(18)30-24-6-7-25-30/h4-8,15-16H,9-12H2,1-3H3.
What are the key properties of [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 437.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).