ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate

C36H46F3N3O4 — CID 175327174

About ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate

ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate (PubChem CID 175327174) has the molecular formula C36H46F3N3O4 and a molecular weight of 641.78 g/mol. Its IUPAC name is ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
• PubChem CID: 175327174
• Molecular Formula: C36H46F3N3O4
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.34
• IUPAC Name: ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(NC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C)c(F)c1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F
• InChI: InChI=1S/C36H46F3N3O4/c1-10-46-31(43)18-29(28-17-26(14-23(6)33(28)38)32-21(4)15-27(37)16-22(32)5)40-35(44)30(13-20(2)3)42-19-25(11-12-41(8)9)24(7)34(39)36(42)45/h14-17,19-20,29-30H,10-13,18H2,1-9H3,(H,40,44)
• InChIKey: BSPIUVCIACZIFL-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate (CID 175327174) is ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate is CCOC(=O)CC(NC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C)c(F)c1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F.

What is the InChIKey of ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?

The InChIKey is BSPIUVCIACZIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3N3O4/c1-10-46-31(43)18-29(28-17-26(14-23(6)33(28)38)32-21(4)15-27(37)16-22(32)5)40-35(44)30(13-20(2)3)42-19-25(11-12-41(8)9)24(7)34(39)36(42)45/h14-17,19-20,29-30H,10-13,18H2,1-9H3,(H,40,44).

What are the key properties of ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?

ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate has a molecular weight of 641.78 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate is sourced from PubChem (CID 175327174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).