3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide

C23H23F4IN6O3S — CID 177168327

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide (PubChem CID 177168327) has the molecular formula C23H23F4IN6O3S and a molecular weight of 666.44 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide
• PubChem CID: 177168327
• Molecular Formula: C23H23F4IN6O3S
• Molecular Weight: 666.44 g/mol
• Exact Mass: 666.05
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide
• SMILES: CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NNC(C)C)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
• InChI: InChI=1S/C23H23F4IN6O3S/c1-11(2)32-33-23(35)15-9-13(8-12-6-7-30-22(19(12)26)34-38(36,37)29-3)18(25)20(27)21(15)31-17-5-4-14(28)10-16(17)24/h4-7,9-11,29,31-32H,8H2,1-3H3,(H,30,34)(H,33,35)
• InChIKey: SZPGXSHEPZTUTC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 124.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.44
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide (CID 177168327) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide.

What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide?

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide is CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NNC(C)C)c(Nc3ccc(I)cc3F)c(F)c2F)c1F.

What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide?

The InChIKey is SZPGXSHEPZTUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4IN6O3S/c1-11(2)32-33-23(35)15-9-13(8-12-6-7-30-22(19(12)26)34-38(36,37)29-3)18(25)20(27)21(15)31-17-5-4-14(28)10-16(17)24/h4-7,9-11,29,31-32H,8H2,1-3H3,(H,30,34)(H,33,35).

What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide?

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide has a molecular weight of 666.44 g/mol, XLogP of 4.10, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide is sourced from PubChem (CID 177168327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).