4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C74H78F4N18O19 — CID 158658718

About 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate

4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 158658718) has the molecular formula C74H78F4N18O19 and a molecular weight of 1599.54 g/mol. Its IUPAC name is 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate
• PubChem CID: 158658718
• Molecular Formula: C74H78F4N18O19
• Molecular Weight: 1599.54 g/mol
• Exact Mass: 1598.56
• IUPAC Name: 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate
• SMILES: CCOC(=O)c1c(C)c(C(=O)C(=O)NCC#N)c(C)n1C.CCOC(=O)c1c(C)c(C(=O)C(=O)O)c(C)n1C.Cc1c(C(=O)C(=O)NCC#N)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.Cc1c(C(=O)C(=O)NCC#N)c(C)n(C)c1C(=O)O.Cc1c(C(=O)C(=O)NCc2nn[nH]n2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C18H17F2N7O3.C18H16F2N4O3.C14H17N3O4.C12H13N3O4.C12H15NO5/c1-8-14(16(28)18(30)21-7-13-23-25-26-24-13)9(2)27(3)15(8)17(29)22-10-4-5-11(19)12(20)6-10;1-9-14(16(25)18(27)22-7-6-21)10(2)24(3)15(9)17(26)23-11-4-5-12(19)13(20)8-11;1-5-21-14(20)11-8(2)10(9(3)17(11)4)12(18)13(19)16-7-6-15;1-6-8(10(16)11(17)14-5-4-13)7(2)15(3)9(6)12(18)19;1-5-18-12(17)9-6(2)8(7(3)13(9)4)10(14)11(15)16/h4-6H,7H2,1-3H3,(H,21,30)(H,22,29)(H,23,24,25,26);4-5,8H,7H2,1-3H3,(H,22,27)(H,23,26);5,7H2,1-4H3,(H,16,19);5H2,1-3H3,(H,14,17)(H,18,19);5H2,1-4H3,(H,15,16)
• InChIKey: ICMDHCOIXPBGCN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 537.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1599.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 158658718) is 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

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

The canonical SMILES for 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)C(=O)NCC#N)c(C)n1C.CCOC(=O)c1c(C)c(C(=O)C(=O)O)c(C)n1C.Cc1c(C(=O)C(=O)NCC#N)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.Cc1c(C(=O)C(=O)NCC#N)c(C)n(C)c1C(=O)O.Cc1c(C(=O)C(=O)NCc2nn[nH]n2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.

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

The InChIKey is ICMDHCOIXPBGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7O3.C18H16F2N4O3.C14H17N3O4.C12H13N3O4.C12H15NO5/c1-8-14(16(28)18(30)21-7-13-23-25-26-24-13)9(2)27(3)15(8)17(29)22-10-4-5-11(19)12(20)6-10;1-9-14(16(25)18(27)22-7-6-21)10(2)24(3)15(9)17(26)23-11-4-5-12(19)13(20)8-11;1-5-21-14(20)11-8(2)10(9(3)17(11)4)12(18)13(19)16-7-6-15;1-6-8(10(16)11(17)14-5-4-13)7(2)15(3)9(6)12(18)19;1-5-18-12(17)9-6(2)8(7(3)13(9)4)10(14)11(15)16/h4-6H,7H2,1-3H3,(H,21,30)(H,22,29)(H,23,24,25,26);4-5,8H,7H2,1-3H3,(H,22,27)(H,23,26);5,7H2,1-4H3,(H,16,19);5H2,1-3H3,(H,14,17)(H,18,19);5H2,1-4H3,(H,15,16).

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

4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 1599.54 g/mol, XLogP of 5.07, 24 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide;4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylic acid;N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)acetyl]pyrrole-2-carboxamide;2-(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)-2-oxoacetic acid;ethyl 4-[2-(cyanomethylamino)-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 158658718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).