[(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

C22H20FN7O2 — CID 168869608

IUPAC[(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc2occc12
InChIInChI=1S/C22H20FN7O2/c1-13-16-5-8-32-20(16)27-22(26-13)29-11-14-9-28(10-15(14)12-29)21(31)19-17(23)3-2-4-18(19)30-24-6-7-25-30/h2-8,14-15H,9-12H2,1H3/t14-,15+
InChIKeyLYYXYGDVLHNPSV-GASCZTMLSA-N
MW433.45 g/mol
LogP2.46
Rot. Bonds3

About [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

[(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-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 168869608) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-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[(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID168869608
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name[(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc2occc12
InChIInChI=1S/C22H20FN7O2/c1-13-16-5-8-32-20(16)27-22(26-13)29-11-14-9-28(10-15(14)12-29)21(31)19-17(23)3-2-4-18(19)30-24-6-7-25-30/h2-8,14-15H,9-12H2,1H3/t14-,15+
InChIKeyLYYXYGDVLHNPSV-GASCZTMLSA-N
XLogP2.46
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[2-(4,6-dimethyl(213C,1,3-15N2)pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 130416230
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116438
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67117168
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 138612998
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(5-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 129179393
[2-[5-(4-fluorophenyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 129181243
[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 75952601
[(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 168869599
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;4,6-dimethyl(213C,1,3-15N2)pyrimidine
CID 158602053
[(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
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52917537
[2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67116596

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-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 [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 168869608) is [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-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 [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-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 [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-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(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc2occc12.
What is the InChIKey of [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-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 LYYXYGDVLHNPSV-GASCZTMLSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-13-16-5-8-32-20(16)27-22(26-13)29-11-14-9-28(10-15(14)12-29)21(31)19-17(23)3-2-4-18(19)30-24-6-7-25-30/h2-8,14-15H,9-12H2,1H3/t14-,15+.
What are the key properties of [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
[(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-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 433.45 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(4-methylfuro[2,3-d]pyrimidin-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 168869608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).