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

C27H25BrFN5O — CID 139491967

IUPAC2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1
InChIInChI=1S/C27H25BrFN5O/c28-21-6-4-18(5-7-21)26-24(34-12-2-1-3-25(34)31-26)17-32-13-19-15-33(16-20(19)14-32)27(35)30-23-10-8-22(29)9-11-23/h1-12,19-20H,13-17H2,(H,30,35)
InChIKeyMYTNECGGSRNHSV-UHFFFAOYSA-N
MW534.43 g/mol
LogP5.50
Rot. Bonds4

About 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 139491967) has the molecular formula C27H25BrFN5O and a molecular weight of 534.43 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID139491967
Molecular FormulaC27H25BrFN5O
Molecular Weight534.43 g/mol
Exact Mass533.12
IUPAC Name2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1
InChIInChI=1S/C27H25BrFN5O/c28-21-6-4-18(5-7-21)26-24(34-12-2-1-3-25(34)31-26)17-32-13-19-15-33(16-20(19)14-32)27(35)30-23-10-8-22(29)9-11-23/h1-12,19-20H,13-17H2,(H,30,35)
InChIKeyMYTNECGGSRNHSV-UHFFFAOYSA-N
XLogP5.50
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 139491967) is 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(Nc1ccc(F)cc1)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1.
What is the InChIKey of 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is MYTNECGGSRNHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN5O/c28-21-6-4-18(5-7-21)26-24(34-12-2-1-3-25(34)31-26)17-32-13-19-15-33(16-20(19)14-32)27(35)30-23-10-8-22(29)9-11-23/h1-12,19-20H,13-17H2,(H,30,35).
What are the key properties of 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 534.43 g/mol, XLogP of 5.50, 4 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-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 139491967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).