5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine

C119H155F3N18O26 — CID 159807792

About 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine

5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine (PubChem CID 159807792) has the molecular formula C119H155F3N18O26 and a molecular weight of 2310.64 g/mol. Its IUPAC name is 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine.

Molecular Properties

• Compound Name: 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine
• PubChem CID: 159807792
• Molecular Formula: C119H155F3N18O26
• Molecular Weight: 2310.64 g/mol
• Exact Mass: 2309.13
• IUPAC Name: 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine
• SMILES: CC(C)(C)N.CCOC(=O)C(=O)c1c(C)c(C(=O)OCC)c(C)n1C.CCOC(=O)c1c(C)c(C(=O)C(=O)NC(C)(C)C)n(C)c1C.CCOC(=O)c1c(C)c(C(=O)C(=O)O)n(C)c1C.CCOC(=O)c1c(C)cn(C)c1C.Cc1c(C(=O)O)c(C)n(C)c1C(=O)C(=O)NC(C)(C)C.N#Cc1cc(N)ccc1F.[C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C)n(C)c2C)ccc1F.[C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C)n(C)c2C)ccc1F
• InChI: InChI=1S/2C21H23FN4O3.C16H24N2O4.C14H20N2O4.C14H19NO5.C12H15NO5.C10H15NO2.C7H5FN2.C4H11N/c2*1-11-16(19(28)24-13-8-9-14(22)15(10-13)23-6)12(2)26(7)17(11)18(27)20(29)25-21(3,4)5;1-8-22-15(21)11-9(2)12(18(7)10(11)3)13(19)14(20)17-16(4,5)6;1-7-9(13(19)20)8(2)16(6)10(7)11(17)12(18)15-14(3,4)5;1-6-19-13(17)10-8(3)11(15(5)9(10)4)12(16)14(18)20-7-2;1-5-18-12(17)8-6(2)9(10(14)11(15)16)13(4)7(8)3;1-5-13-10(12)9-7(2)6-11(4)8(9)3;8-7-2-1-6(10)3-5(7)4-9;1-4(2,3)5/h2*8-10H,1-5,7H3,(H,24,28)(H,25,29);8H2,1-7H3,(H,17,20);1-6H3,(H,15,18)(H,19,20);6-7H2,1-5H3;5H2,1-4H3,(H,15,16);6H,5H2,1-4H3;1-3H,10H2;5H2,1-3H3
• InChIKey: NKPWCMGOBCEUMT-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 602.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2310.64
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine?

The IUPAC name of 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine (CID 159807792) is 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine.

What is the SMILES notation for 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine?

The canonical SMILES for 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine is CC(C)(C)N.CCOC(=O)C(=O)c1c(C)c(C(=O)OCC)c(C)n1C.CCOC(=O)c1c(C)c(C(=O)C(=O)NC(C)(C)C)n(C)c1C.CCOC(=O)c1c(C)c(C(=O)C(=O)O)n(C)c1C.CCOC(=O)c1c(C)cn(C)c1C.Cc1c(C(=O)O)c(C)n(C)c1C(=O)C(=O)NC(C)(C)C.N#Cc1cc(N)ccc1F.[C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C)n(C)c2C)ccc1F.[C-]#[N+]c1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)C)n(C)c2C)ccc1F.

What is the InChIKey of 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine?

The InChIKey is NKPWCMGOBCEUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23FN4O3.C16H24N2O4.C14H20N2O4.C14H19NO5.C12H15NO5.C10H15NO2.C7H5FN2.C4H11N/c2*1-11-16(19(28)24-13-8-9-14(22)15(10-13)23-6)12(2)26(7)17(11)18(27)20(29)25-21(3,4)5;1-8-22-15(21)11-9(2)12(18(7)10(11)3)13(19)14(20)17-16(4,5)6;1-7-9(13(19)20)8(2)16(6)10(7)11(17)12(18)15-14(3,4)5;1-6-19-13(17)10-8(3)11(15(5)9(10)4)12(16)14(18)20-7-2;1-5-18-12(17)8-6(2)9(10(14)11(15)16)13(4)7(8)3;1-5-13-10(12)9-7(2)6-11(4)8(9)3;8-7-2-1-6(10)3-5(7)4-9;1-4(2,3)5/h2*8-10H,1-5,7H3,(H,24,28)(H,25,29);8H2,1-7H3,(H,17,20);1-6H3,(H,15,18)(H,19,20);6-7H2,1-5H3;5H2,1-4H3,(H,15,16);6H,5H2,1-4H3;1-3H,10H2;5H2,1-3H3.

What are the key properties of 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine?

5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine has a molecular weight of 2310.64 g/mol, XLogP of 17.21, 26 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-fluorobenzonitrile;bis(5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2,4-trimethylpyrrole-3-carboxamide);5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-1,3,5-trimethylpyrrol-2-yl)-2-oxoacetic acid;ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-1,2,4-trimethylpyrrole-3-carboxylate;ethyl 1,2,4-trimethylpyrrole-3-carboxylate;2-methylpropan-2-amine is sourced from PubChem (CID 159807792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).