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

C21H22FN7O2 — CID 70981794

IUPAC[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(CO)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C21H22FN7O2/c1-13-7-16(12-30)26-21(25-13)28-10-14-8-27(9-15(14)11-28)20(31)19-17(22)3-2-4-18(19)29-23-5-6-24-29/h2-7,14-15,30H,8-12H2,1H3
InChIKeyYNAYRLOHZJUFTF-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.21
Rot. Bonds4

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

[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 70981794) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID70981794
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(CO)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C21H22FN7O2/c1-13-7-16(12-30)26-21(25-13)28-10-14-8-27(9-15(14)11-28)20(31)19-17(22)3-2-4-18(19)29-23-5-6-24-29/h2-7,14-15,30H,8-12H2,1H3
InChIKeyYNAYRLOHZJUFTF-UHFFFAOYSA-N
XLogP1.21
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 70981794) is [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1cc(CO)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1.
What is the InChIKey of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is YNAYRLOHZJUFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-13-7-16(12-30)26-21(25-13)28-10-14-8-27(9-15(14)11-28)20(31)19-17(22)3-2-4-18(19)29-23-5-6-24-29/h2-7,14-15,30H,8-12H2,1H3.
What are the key properties of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 423.45 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 70981794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).