1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide

C19H21F3IN3O3S — CID 162601475

About 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide

1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide (PubChem CID 162601475) has the molecular formula C19H21F3IN3O3S and a molecular weight of 555.36 g/mol. Its IUPAC name is 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
• PubChem CID: 162601475
• Molecular Formula: C19H21F3IN3O3S
• Molecular Weight: 555.36 g/mol
• Exact Mass: 555.03
• IUPAC Name: 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
• SMILES: Cc1cc(NS(=O)C2(CC(F)(F)CO)CC2)c(Nc2ccc(I)cc2F)n(C)c1=O
• InChI: InChI=1S/C19H21F3IN3O3S/c1-11-7-15(25-30(29)18(5-6-18)9-19(21,22)10-27)16(26(2)17(11)28)24-14-4-3-12(23)8-13(14)20/h3-4,7-8,24-25,27H,5-6,9-10H2,1-2H3
• InChIKey: RZXIQYMXXADQFN-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 83.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.36
LogP ≤ 5	3.81
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 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide?

The IUPAC name of 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide (CID 162601475) is 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide.

What is the SMILES notation for 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide?

The canonical SMILES for 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide is Cc1cc(NS(=O)C2(CC(F)(F)CO)CC2)c(Nc2ccc(I)cc2F)n(C)c1=O.

What is the InChIKey of 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide?

The InChIKey is RZXIQYMXXADQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3IN3O3S/c1-11-7-15(25-30(29)18(5-6-18)9-19(21,22)10-27)16(26(2)17(11)28)24-14-4-3-12(23)8-13(14)20/h3-4,7-8,24-25,27H,5-6,9-10H2,1-2H3.

What are the key properties of 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide?

1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide has a molecular weight of 555.36 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide is sourced from PubChem (CID 162601475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).