N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide

C25H19ClFN5O2S — CID 148894321

About N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide

N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide (PubChem CID 148894321) has the molecular formula C25H19ClFN5O2S and a molecular weight of 507.98 g/mol. Its IUPAC name is N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide
• PubChem CID: 148894321
• Molecular Formula: C25H19ClFN5O2S
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.09
• IUPAC Name: N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(CNC(=O)c2ccccn2)c(F)c1
• InChI: InChI=1S/C25H19ClFN5O2S/c1-25(2)23(34)31(17-8-6-15(13-28)19(26)11-17)24(35)32(25)18-9-7-16(20(27)12-18)14-30-22(33)21-5-3-4-10-29-21/h3-12H,14H2,1-2H3,(H,30,33)
• InChIKey: PFOCILYPIFOXMJ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide (CID 148894321) is N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(CNC(=O)c2ccccn2)c(F)c1.

What is the InChIKey of N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide?

The InChIKey is PFOCILYPIFOXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O2S/c1-25(2)23(34)31(17-8-6-15(13-28)19(26)11-17)24(35)32(25)18-9-7-16(20(27)12-18)14-30-22(33)21-5-3-4-10-29-21/h3-12H,14H2,1-2H3,(H,30,33).

What are the key properties of N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide?

N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide has a molecular weight of 507.98 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 148894321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).