N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide

C28H26F3N3O5S — CID 118130069

About N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide

N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 118130069) has the molecular formula C28H26F3N3O5S and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 118130069
• Molecular Formula: C28H26F3N3O5S
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.15
• IUPAC Name: N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
• SMILES: O=C(N=S(=O)(CCCO)CCCO)c1cncc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1
• InChI: InChI=1S/C28H26F3N3O5S/c29-28(30,31)24-7-2-6-22(17-24)26(37)33-25-8-1-5-20(16-25)9-10-21-15-23(19-32-18-21)27(38)34-40(39,13-3-11-35)14-4-12-36/h1-2,5-8,15-19,35-36H,3-4,11-14H2,(H,33,37)
• InChIKey: DOXMACFCSSZECR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 118130069) is N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide is O=C(N=S(=O)(CCCO)CCCO)c1cncc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1.

What is the InChIKey of N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?

The InChIKey is DOXMACFCSSZECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O5S/c29-28(30,31)24-7-2-6-22(17-24)26(37)33-25-8-1-5-20(16-25)9-10-21-15-23(19-32-18-21)27(38)34-40(39,13-3-11-35)14-4-12-36/h1-2,5-8,15-19,35-36H,3-4,11-14H2,(H,33,37).

What are the key properties of N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide?

N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 118130069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).