[3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C28H24BrF3N4O2 — CID 139491972

IUPAC[3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1
InChIInChI=1S/C28H24BrF3N4O2/c29-22-9-7-18(8-10-22)26-24(36-11-2-1-6-25(36)33-26)17-34-13-19-15-35(16-20(19)14-34)27(37)38-23-5-3-4-21(12-23)28(30,31)32/h1-12,19-20H,13-17H2
InChIKeyLUMLKNBQQCLLQV-UHFFFAOYSA-N
MW585.42 g/mol
LogP6.35
Rot. Bonds4

About [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 139491972) has the molecular formula C28H24BrF3N4O2 and a molecular weight of 585.42 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID139491972
Molecular FormulaC28H24BrF3N4O2
Molecular Weight585.42 g/mol
Exact Mass584.10
IUPAC Name[3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1
InChIInChI=1S/C28H24BrF3N4O2/c29-22-9-7-18(8-10-22)26-24(36-11-2-1-6-25(36)33-26)17-34-13-19-15-35(16-20(19)14-34)27(37)38-23-5-3-4-21(12-23)28(30,31)32/h1-12,19-20H,13-17H2
InChIKeyLUMLKNBQQCLLQV-UHFFFAOYSA-N
XLogP6.35
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.42
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 139491972) is [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(Oc1cccc(C(F)(F)F)c1)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is LUMLKNBQQCLLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrF3N4O2/c29-22-9-7-18(8-10-22)26-24(36-11-2-1-6-25(36)33-26)17-34-13-19-15-35(16-20(19)14-34)27(37)38-23-5-3-4-21(12-23)28(30,31)32/h1-12,19-20H,13-17H2.
What are the key properties of [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 585.42 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 139491972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).