3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide

C21H19F3IN5O2S — CID 156808969

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide (PubChem CID 156808969) has the molecular formula C21H19F3IN5O2S and a molecular weight of 589.38 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide
• PubChem CID: 156808969
• Molecular Formula: C21H19F3IN5O2S
• Molecular Weight: 589.38 g/mol
• Exact Mass: 589.03
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide
• SMILES: CNS(C)(=O)=Nc1cc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)ccn1
• InChI: InChI=1S/C21H19F3IN5O2S/c1-27-33(2,32)30-17-8-11(5-6-28-17)7-12-9-14(21(26)31)20(19(24)18(12)23)29-16-4-3-13(25)10-15(16)22/h3-6,8-10,29H,7H2,1-2H3,(H2,26,31)(H,27,28,30,32)
• InChIKey: YSOXURBNXLFBCL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 109.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.38
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide (CID 156808969) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide.

What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide?

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide is CNS(C)(=O)=Nc1cc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)ccn1.

What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide?

The InChIKey is YSOXURBNXLFBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3IN5O2S/c1-27-33(2,32)30-17-8-11(5-6-28-17)7-12-9-14(21(26)31)20(19(24)18(12)23)29-16-4-3-13(25)10-15(16)22/h3-6,8-10,29H,7H2,1-2H3,(H2,26,31)(H,27,28,30,32).

What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide?

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide has a molecular weight of 589.38 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide is sourced from PubChem (CID 156808969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).