N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide

C24H28F2N4O2S — CID 137459094

About N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide

N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide (PubChem CID 137459094) has the molecular formula C24H28F2N4O2S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
• PubChem CID: 137459094
• Molecular Formula: C24H28F2N4O2S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.19
• IUPAC Name: N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1c(F)c(C#N)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F
• InChI: InChI=1S/C24H28F2N4O2S/c1-14(2)23-19(18(16-6-7-16)10-17(12-27)24(23)26)11-22(31)29-33(28,32)21-8-5-15(9-20(21)25)13-30(3)4/h5,8-10,14,16H,6-7,11,13H2,1-4H3,(H2,28,29,31,32)
• InChIKey: RGWYPNUIXLVEAR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 99.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide?

The IUPAC name of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide (CID 137459094) is N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide.

What is the SMILES notation for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide?

The canonical SMILES for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide is CC(C)c1c(F)c(C#N)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1F.

What is the InChIKey of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide?

The InChIKey is RGWYPNUIXLVEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O2S/c1-14(2)23-19(18(16-6-7-16)10-17(12-27)24(23)26)11-22(31)29-33(28,32)21-8-5-15(9-20(21)25)13-30(3)4/h5,8-10,14,16H,6-7,11,13H2,1-4H3,(H2,28,29,31,32).

What are the key properties of N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide?

N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide has a molecular weight of 474.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-[(dimethylamino)methyl]-2-fluorophenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 137459094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).