2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C29H30BrN5O — CID 139491984

IUPAC2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCC(NC(=O)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1)c1ccccc1
InChIInChI=1S/C29H30BrN5O/c1-20(21-7-3-2-4-8-21)31-29(36)34-17-23-15-33(16-24(23)18-34)19-26-28(22-10-12-25(30)13-11-22)32-27-9-5-6-14-35(26)27/h2-14,20,23-24H,15-19H2,1H3,(H,31,36)
InChIKeyDVRYMFCDAFXRNL-UHFFFAOYSA-N
MW544.50 g/mol
LogP5.60
Rot. Bonds5

About 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 139491984) has the molecular formula C29H30BrN5O and a molecular weight of 544.50 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID139491984
Molecular FormulaC29H30BrN5O
Molecular Weight544.50 g/mol
Exact Mass543.16
IUPAC Name2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCC(NC(=O)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1)c1ccccc1
InChIInChI=1S/C29H30BrN5O/c1-20(21-7-3-2-4-8-21)31-29(36)34-17-23-15-33(16-24(23)18-34)19-26-28(22-10-12-25(30)13-11-22)32-27-9-5-6-14-35(26)27/h2-14,20,23-24H,15-19H2,1H3,(H,31,36)
InChIKeyDVRYMFCDAFXRNL-UHFFFAOYSA-N
XLogP5.60
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 139491984) is 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is CC(NC(=O)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1)c1ccccc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is DVRYMFCDAFXRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN5O/c1-20(21-7-3-2-4-8-21)31-29(36)34-17-23-15-33(16-24(23)18-34)19-26-28(22-10-12-25(30)13-11-22)32-27-9-5-6-14-35(26)27/h2-14,20,23-24H,15-19H2,1H3,(H,31,36).
What are the key properties of 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 544.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(1-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 139491984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).