ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate

C36H43F4N5O4 — CID 176789434

About ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate

ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate (PubChem CID 176789434) has the molecular formula C36H43F4N5O4 and a molecular weight of 685.76 g/mol. Its IUPAC name is ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate
• PubChem CID: 176789434
• Molecular Formula: C36H43F4N5O4
• Molecular Weight: 685.76 g/mol
• Exact Mass: 685.33
• IUPAC Name: ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate
• SMILES: CCOC(=O)CC(NC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(F)cc2C)c2nccn2c1
• InChI: InChI=1S/C36H43F4N5O4/c1-8-49-32(47)18-29(25-16-27(34-41-10-12-44(34)19-25)33-22(4)14-26(37)15-23(33)5)42-35(48)30(13-21(2)3)45-20-24(9-11-43(6)7)28(17-31(45)46)36(38,39)40/h10,12,14-17,19-21,29-30H,8-9,11,13,18H2,1-7H3,(H,42,48)
• InChIKey: AEVUDWBINMUPBP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.76
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate?

The IUPAC name of ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate (CID 176789434) is ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate.

What is the SMILES notation for ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate?

The canonical SMILES for ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate is CCOC(=O)CC(NC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cc(F)cc2C)c2nccn2c1.

What is the InChIKey of ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate?

The InChIKey is AEVUDWBINMUPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F4N5O4/c1-8-49-32(47)18-29(25-16-27(34-41-10-12-44(34)19-25)33-22(4)14-26(37)15-23(33)5)42-35(48)30(13-21(2)3)45-20-24(9-11-43(6)7)28(17-31(45)46)36(38,39)40/h10,12,14-17,19-21,29-30H,8-9,11,13,18H2,1-7H3,(H,42,48).

What are the key properties of ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate?

ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate has a molecular weight of 685.76 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate is sourced from PubChem (CID 176789434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).