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

C22H19F3IN3O2S — CID 163948649

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

2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide (PubChem CID 163948649) has the molecular formula C22H19F3IN3O2S and a molecular weight of 573.38 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
• PubChem CID: 163948649
• Molecular Formula: C22H19F3IN3O2S
• Molecular Weight: 573.38 g/mol
• Exact Mass: 573.02
• IUPAC Name: 2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
• SMILES: Cc1cc(NS(=O)C2CC2c2ccc(F)cc2F)c(Nc2ccc(I)cc2F)n(C)c1=O
• InChI: InChI=1S/C22H19F3IN3O2S/c1-11-7-19(21(29(2)22(11)30)27-18-6-4-13(26)9-17(18)25)28-32(31)20-10-15(20)14-5-3-12(23)8-16(14)24/h3-9,15,20,27-28H,10H2,1-2H3
• InChIKey: RXJGRGYGGVERKP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.38
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide (CID 163948649) is 2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide.

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

The canonical SMILES for 2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide is Cc1cc(NS(=O)C2CC2c2ccc(F)cc2F)c(Nc2ccc(I)cc2F)n(C)c1=O.

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

The InChIKey is RXJGRGYGGVERKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3IN3O2S/c1-11-7-19(21(29(2)22(11)30)27-18-6-4-13(26)9-17(18)25)28-32(31)20-10-15(20)14-5-3-12(23)8-16(14)24/h3-9,15,20,27-28H,10H2,1-2H3.

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

2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide has a molecular weight of 573.38 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide is sourced from PubChem (CID 163948649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).