N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C26H21BrN6O3S — CID 58345049

About N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 58345049) has the molecular formula C26H21BrN6O3S and a molecular weight of 577.46 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
• PubChem CID: 58345049
• Molecular Formula: C26H21BrN6O3S
• Molecular Weight: 577.46 g/mol
• Exact Mass: 576.06
• IUPAC Name: N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
• SMILES: Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1
• InChI: InChI=1S/C26H21BrN6O3S/c27-18-13-22-26(30-15-18)33(25(32-22)21-2-1-10-29-24(21)28)19-5-3-16(4-6-19)14-31-37(34,35)20-7-8-23-17(12-20)9-11-36-23/h1-8,10,12-13,15,31H,9,11,14H2,(H2,28,29)
• InChIKey: KOBUQRJADSJTMN-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?

The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 58345049) is N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?

The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1.

What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?

The InChIKey is KOBUQRJADSJTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN6O3S/c27-18-13-22-26(30-15-18)33(25(32-22)21-2-1-10-29-24(21)28)19-5-3-16(4-6-19)14-31-37(34,35)20-7-8-23-17(12-20)9-11-36-23/h1-8,10,12-13,15,31H,9,11,14H2,(H2,28,29).

What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?

N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 577.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 58345049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).