tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

C26H31N5O5S — CID 90011983

About tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 90011983) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
• PubChem CID: 90011983
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2CN(S(=O)(=O)c3ccc(CNC(=O)c4ccc5nccn5c4)cc3)CC21
• InChI: InChI=1S/C26H31N5O5S/c1-26(2,3)36-25(33)31-12-10-19-16-30(17-22(19)31)37(34,35)21-7-4-18(5-8-21)14-28-24(32)20-6-9-23-27-11-13-29(23)15-20/h4-9,11,13,15,19,22H,10,12,14,16-17H2,1-3H3,(H,28,32)
• InChIKey: ZJRDREPDGDNEES-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 90011983) is tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CCC2CN(S(=O)(=O)c3ccc(CNC(=O)c4ccc5nccn5c4)cc3)CC21.

What is the InChIKey of tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

The InChIKey is ZJRDREPDGDNEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-26(2,3)36-25(33)31-12-10-19-16-30(17-22(19)31)37(34,35)21-7-4-18(5-8-21)14-28-24(32)20-6-9-23-27-11-13-29(23)15-20/h4-9,11,13,15,19,22H,10,12,14,16-17H2,1-3H3,(H,28,32).

What are the key properties of tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?

tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 90011983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).