N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid

C59H70F2N8O16 — CID 160617821

About N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid

N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid (PubChem CID 160617821) has the molecular formula C59H70F2N8O16 and a molecular weight of 1185.24 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid
• PubChem CID: 160617821
• Molecular Formula: C59H70F2N8O16
• Molecular Weight: 1185.24 g/mol
• Exact Mass: 1184.49
• IUPAC Name: N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid
• SMILES: C=CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C.C=CCNC(=O)C(=O)c1c(C)c(C(=O)O)n(C)c1C.C=CCNC(=O)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C.CCOC(=O)c1c(C)c(C(=O)C(=O)O)c(C)n1C
• InChI: InChI=1S/C19H19F2N3O3.C15H20N2O4.C13H16N2O4.C12H15NO5/c1-5-8-22-19(27)17(25)15-10(2)16(24(4)11(15)3)18(26)23-12-6-7-13(20)14(21)9-12;1-6-8-16-14(19)13(18)11-9(3)12(15(20)21-7-2)17(5)10(11)4;1-5-6-14-12(17)11(16)9-7(2)10(13(18)19)15(4)8(9)3;1-5-18-12(17)9-6(2)8(7(3)13(9)4)10(14)11(15)16/h5-7,9H,1,8H2,2-4H3,(H,22,27)(H,23,26);6H,1,7-8H2,2-5H3,(H,16,19);5H,1,6H2,2-4H3,(H,14,17)(H,18,19);5H2,1-4H3,(H,15,16)
• InChIKey: RGHWHTGUMXPYTH-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 331.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1185.24
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid?

The IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid (CID 160617821) is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid?

The canonical SMILES for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid is C=CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C.C=CCNC(=O)C(=O)c1c(C)c(C(=O)O)n(C)c1C.C=CCNC(=O)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C.CCOC(=O)c1c(C)c(C(=O)C(=O)O)c(C)n1C.

What is the InChIKey of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid?

The InChIKey is RGHWHTGUMXPYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3.C15H20N2O4.C13H16N2O4.C12H15NO5/c1-5-8-22-19(27)17(25)15-10(2)16(24(4)11(15)3)18(26)23-12-6-7-13(20)14(21)9-12;1-6-8-16-14(19)13(18)11-9(3)12(15(20)21-7-2)17(5)10(11)4;1-5-6-14-12(17)11(16)9-7(2)10(13(18)19)15(4)8(9)3;1-5-18-12(17)9-6(2)8(7(3)13(9)4)10(14)11(15)16/h5-7,9H,1,8H2,2-4H3,(H,22,27)(H,23,26);6H,1,7-8H2,2-5H3,(H,16,19);5H,1,6H2,2-4H3,(H,14,17)(H,18,19);5H2,1-4H3,(H,15,16).

What are the key properties of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid?

N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid has a molecular weight of 1185.24 g/mol, XLogP of 5.87, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylate;1,3,5-trimethyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 160617821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).