5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine

C26H20BrF2N5O3S — CID 67199844

About 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine

5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine (PubChem CID 67199844) has the molecular formula C26H20BrF2N5O3S and a molecular weight of 600.45 g/mol. Its IUPAC name is 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine
• PubChem CID: 67199844
• Molecular Formula: C26H20BrF2N5O3S
• Molecular Weight: 600.45 g/mol
• Exact Mass: 599.04
• IUPAC Name: 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine
• SMILES: COc1ncc(F)cc1CNc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c(F)n1
• InChI: InChI=1S/C26H20BrF2N5O3S/c1-37-26-17(10-20(28)14-32-26)12-30-23-8-7-16(24(29)33-23)9-18-15-34(25-22(18)11-19(27)13-31-25)38(35,36)21-5-3-2-4-6-21/h2-8,10-11,13-15H,9,12H2,1H3,(H,30,33)
• InChIKey: OOSJBEYPVIEEHZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.45
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?

The IUPAC name of 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine (CID 67199844) is 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine.

What is the SMILES notation for 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?

The canonical SMILES for 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine is COc1ncc(F)cc1CNc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c(F)n1.

What is the InChIKey of 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?

The InChIKey is OOSJBEYPVIEEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF2N5O3S/c1-37-26-17(10-20(28)14-32-26)12-30-23-8-7-16(24(29)33-23)9-18-15-34(25-22(18)11-19(27)13-31-25)38(35,36)21-5-3-2-4-6-21/h2-8,10-11,13-15H,9,12H2,1H3,(H,30,33).

What are the key properties of 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?

5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine has a molecular weight of 600.45 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine is sourced from PubChem (CID 67199844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).