2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide

C28H29F2N7O4S — CID 163415760

About 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 163415760) has the molecular formula C28H29F2N7O4S and a molecular weight of 597.65 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 163415760
• Molecular Formula: C28H29F2N7O4S
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.20
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2cc(-c3ncc(CNCCNC(C)C)o3)c3cn[nH]c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C28H29F2N7O4S/c1-16(2)32-7-6-31-13-20-14-34-27(41-20)21-8-17(9-24-22(21)15-35-36-24)18-10-25(28(40-3)33-12-18)37-42(38,39)26-5-4-19(29)11-23(26)30/h4-5,8-12,14-16,31-32,37H,6-7,13H2,1-3H3,(H,35,36)
• InChIKey: AEGFPZZRDFRROS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 147.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide (CID 163415760) is 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc(-c3ncc(CNCCNC(C)C)o3)c3cn[nH]c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is AEGFPZZRDFRROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O4S/c1-16(2)32-7-6-31-13-20-14-34-27(41-20)21-8-17(9-24-22(21)15-35-36-24)18-10-25(28(40-3)33-12-18)37-42(38,39)26-5-4-19(29)11-23(26)30/h4-5,8-12,14-16,31-32,37H,6-7,13H2,1-3H3,(H,35,36).

What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 597.65 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[4-[5-[[2-(propan-2-ylamino)ethylamino]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 163415760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).