N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C25H29F3N4O4S — CID 142566487

About N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 142566487) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• PubChem CID: 142566487
• Molecular Formula: C25H29F3N4O4S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• SMILES: COC(C)(C)COc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2OCC(F)F)C(=O)NCC1
• InChI: InChI=1S/C25H29F3N4O4S/c1-25(2,34-3)14-36-19-12-29-9-7-15(19)11-31-17-8-10-30-23(33)21(17)24(37)32-18-6-4-5-16(26)22(18)35-13-20(27)28/h4-7,9,12,20,31H,8,10-11,13-14H2,1-3H3,(H,30,33)(H,32,37)
• InChIKey: ZNLRYWOKHDEYND-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 93.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The IUPAC name of N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 142566487) is N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

What is the SMILES notation for N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The canonical SMILES for N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COC(C)(C)COc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2OCC(F)F)C(=O)NCC1.

What is the InChIKey of N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The InChIKey is ZNLRYWOKHDEYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-25(2,34-3)14-36-19-12-29-9-7-15(19)11-31-17-8-10-30-23(33)21(17)24(37)32-18-6-4-5-16(26)22(18)35-13-20(27)28/h4-7,9,12,20,31H,8,10-11,13-14H2,1-3H3,(H,30,33)(H,32,37).

What are the key properties of N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 538.59 g/mol, XLogP of 3.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,2-difluoroethoxy)-3-fluorophenyl]-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 142566487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).