2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide

C25H26F4IN5O6S4 — CID 170386231

About 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide

2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide (PubChem CID 170386231) has the molecular formula C25H26F4IN5O6S4 and a molecular weight of 823.68 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide
• PubChem CID: 170386231
• Molecular Formula: C25H26F4IN5O6S4
• Molecular Weight: 823.68 g/mol
• Exact Mass: 822.97
• IUPAC Name: 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide
• SMILES: Cc1c(Oc2cccc(NS(=O)(=O)NC(S)(S)S)c2OC(F)(F)F)c(C(=O)NC(C)C)c(Nc2ccc(I)cc2F)n(C)c1=O
• InChI: InChI=1S/C25H26F4IN5O6S4/c1-11(2)31-22(36)18-19(12(3)23(37)35(4)21(18)32-15-9-8-13(30)10-14(15)26)40-17-7-5-6-16(20(17)41-24(27,28)29)33-45(38,39)34-25(42,43)44/h5-11,32-34,42-44H,1-4H3,(H,31,36)
• InChIKey: JRRFGIWMSOPWLP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 139.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	823.68
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide?

The IUPAC name of 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide (CID 170386231) is 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide.

What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide?

The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide is Cc1c(Oc2cccc(NS(=O)(=O)NC(S)(S)S)c2OC(F)(F)F)c(C(=O)NC(C)C)c(Nc2ccc(I)cc2F)n(C)c1=O.

What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide?

The InChIKey is JRRFGIWMSOPWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4IN5O6S4/c1-11(2)31-22(36)18-19(12(3)23(37)35(4)21(18)32-15-9-8-13(30)10-14(15)26)40-17-7-5-6-16(20(17)41-24(27,28)29)33-45(38,39)34-25(42,43)44/h5-11,32-34,42-44H,1-4H3,(H,31,36).

What are the key properties of 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide?

2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide has a molecular weight of 823.68 g/mol, XLogP of 5.66, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-propan-2-yl-4-[2-(trifluoromethoxy)-3-[tris(sulfanyl)methylsulfamoylamino]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 170386231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).