(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid

C42H46F2N14O3 — CID 163908104

IUPAC(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid
SMILESCc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CNC[C@H]3C2)n1.O=C(O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C21H22FN7O.C12H18N4.C9H6FN3O2/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29;1-8-3-9(2)15-12(14-8)16-6-10-4-13-5-11(10)7-16;10-6-2-1-3-7(8(6)9(14)15)13-11-4-5-12-13/h3-8,15-16H,9-12H2,1-2H3;3,10-11,13H,4-7H2,1-2H3;1-5H,(H,14,15)/t15-,16+;10-,11+;
InChIKeyQPTGNICZBFJSID-OCPZSMMHSA-N
MW832.92 g/mol
LogP3.88
Rot. Bonds6

About (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid

(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid (PubChem CID 163908104) has the molecular formula C42H46F2N14O3 and a molecular weight of 832.92 g/mol. Its IUPAC name is (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid
PubChem CID163908104
Molecular FormulaC42H46F2N14O3
Molecular Weight832.92 g/mol
Exact Mass832.38
IUPAC Name(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid
SMILESCc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CNC[C@H]3C2)n1.O=C(O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C21H22FN7O.C12H18N4.C9H6FN3O2/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29;1-8-3-9(2)15-12(14-8)16-6-10-4-13-5-11(10)7-16;10-6-2-1-3-7(8(6)9(14)15)13-11-4-5-12-13/h3-8,15-16H,9-12H2,1-2H3;3,10-11,13H,4-7H2,1-2H3;1-5H,(H,14,15)/t15-,16+;10-,11+;
InChIKeyQPTGNICZBFJSID-OCPZSMMHSA-N
XLogP3.88
TPSA189.10 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.92
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid with MolForge

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CID 162173563
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CID 167630246
CID 167630246

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid?
The IUPAC name of (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid (CID 163908104) is (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid.
What is the SMILES notation for (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid?
The canonical SMILES for (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid is Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CNC[C@H]3C2)n1.O=C(O)c1c(F)cccc1-n1nccn1.
What is the InChIKey of (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid?
The InChIKey is QPTGNICZBFJSID-OCPZSMMHSA-N. The full InChI is InChI=1S/C21H22FN7O.C12H18N4.C9H6FN3O2/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29;1-8-3-9(2)15-12(14-8)16-6-10-4-13-5-11(10)7-16;10-6-2-1-3-7(8(6)9(14)15)13-11-4-5-12-13/h3-8,15-16H,9-12H2,1-2H3;3,10-11,13H,4-7H2,1-2H3;1-5H,(H,14,15)/t15-,16+;10-,11+;.
What are the key properties of (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid?
(3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid has a molecular weight of 832.92 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;2-fluoro-6-(triazol-2-yl)benzoic acid is sourced from PubChem (CID 163908104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).