5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine

C121H149ClF3N17O31 — CID 157422536

About 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine

5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine (PubChem CID 157422536) has the molecular formula C121H149ClF3N17O31 and a molecular weight of 2430.06 g/mol. Its IUPAC name is 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine.

Molecular Properties

• Compound Name: 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine
• PubChem CID: 157422536
• Molecular Formula: C121H149ClF3N17O31
• Molecular Weight: 2430.06 g/mol
• Exact Mass: 2428.02
• IUPAC Name: 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine
• SMILES: CC(C)(C)N.CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)cn1C.COC(=O)c1c[nH]cc1C.COC(=O)c1cn(C)c(C(=O)C(=O)NC(C)(C)C)c1C.COC(=O)c1cn(C)c(C(=O)C(=O)O)c1C.COC(=O)c1cn(C)cc1C.Cc1c(C(=O)O)cn(C)c1C(=O)C(=O)NC(C)(C)C.N#Cc1cc(N)ccc1F.[C-]#[N+]c1cc(NC(=O)c2cn(C)c(C(=O)C(=O)CC(C)(C)C)c2C)ccc1F.[C-]#[N+]c1cc(NC(=O)c2cn(C)c(C(=O)C(=O)CC(C)(C)C)c2C)ccc1F
• InChI: InChI=1S/2C21H22FN3O3.C14H20N2O4.C13H18N2O4.C12H15NO5.C10H11NO5.C8H11NO2.C7H5FN2.C7H9NO2.C4H5ClO3.C4H11N/c2*1-12-14(20(28)24-13-7-8-15(22)16(9-13)23-5)11-25(6)18(12)19(27)17(26)10-21(2,3)4;1-8-9(13(19)20-6)7-16(5)10(8)11(17)12(18)15-14(2,3)4;1-7-8(12(18)19)6-15(5)9(7)10(16)11(17)14-13(2,3)4;1-5-18-12(16)10(14)9-7(2)8(6-13(9)3)11(15)17-4;1-5-6(10(15)16-3)4-11(2)7(5)8(12)9(13)14;1-6-4-9(2)5-7(6)8(10)11-3;8-7-2-1-6(10)3-5(7)4-9;1-5-3-8-4-6(5)7(9)10-2;1-2-8-4(7)3(5)6;1-4(2,3)5/h2*7-9,11H,10H2,1-4,6H3,(H,24,28);7H,1-6H3,(H,15,18);6H,1-5H3,(H,14,17)(H,18,19);6H,5H2,1-4H3;4H,1-3H3,(H,13,14);4-5H,1-3H3;1-3H,10H2;3-4,8H,1-2H3;2H2,1H3;5H2,1-3H3
• InChIKey: BPOQFINSIQDNKP-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 663.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2430.06
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine?

The IUPAC name of 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine (CID 157422536) is 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine.

What is the SMILES notation for 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine?

The canonical SMILES for 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine is CC(C)(C)N.CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1c(C)c(C(=O)OC)cn1C.COC(=O)c1c[nH]cc1C.COC(=O)c1cn(C)c(C(=O)C(=O)NC(C)(C)C)c1C.COC(=O)c1cn(C)c(C(=O)C(=O)O)c1C.COC(=O)c1cn(C)cc1C.Cc1c(C(=O)O)cn(C)c1C(=O)C(=O)NC(C)(C)C.N#Cc1cc(N)ccc1F.[C-]#[N+]c1cc(NC(=O)c2cn(C)c(C(=O)C(=O)CC(C)(C)C)c2C)ccc1F.[C-]#[N+]c1cc(NC(=O)c2cn(C)c(C(=O)C(=O)CC(C)(C)C)c2C)ccc1F.

What is the InChIKey of 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine?

The InChIKey is BPOQFINSIQDNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22FN3O3.C14H20N2O4.C13H18N2O4.C12H15NO5.C10H11NO5.C8H11NO2.C7H5FN2.C7H9NO2.C4H5ClO3.C4H11N/c2*1-12-14(20(28)24-13-7-8-15(22)16(9-13)23-5)11-25(6)18(12)19(27)17(26)10-21(2,3)4;1-8-9(13(19)20-6)7-16(5)10(8)11(17)12(18)15-14(2,3)4;1-7-8(12(18)19)6-15(5)9(7)10(16)11(17)14-13(2,3)4;1-5-18-12(16)10(14)9-7(2)8(6-13(9)3)11(15)17-4;1-5-6(10(15)16-3)4-11(2)7(5)8(12)9(13)14;1-6-4-9(2)5-7(6)8(10)11-3;8-7-2-1-6(10)3-5(7)4-9;1-5-3-8-4-6(5)7(9)10-2;1-2-8-4(7)3(5)6;1-4(2,3)5/h2*7-9,11H,10H2,1-4,6H3,(H,24,28);7H,1-6H3,(H,15,18);6H,1-5H3,(H,14,17)(H,18,19);6H,5H2,1-4H3;4H,1-3H3,(H,13,14);4-5H,1-3H3;1-3H,10H2;3-4,8H,1-2H3;2H2,1H3;5H2,1-3H3.

What are the key properties of 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine?

5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine has a molecular weight of 2430.06 g/mol, XLogP of 17.10, 27 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-fluorobenzonitrile;5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylic acid;bis(5-(4,4-dimethyl-2-oxopentanoyl)-N-(4-fluoro-3-isocyanophenyl)-1,4-dimethylpyrrole-3-carboxamide);ethyl 2-chloro-2-oxoacetate;2-(4-methoxycarbonyl-1,3-dimethylpyrrol-2-yl)-2-oxoacetic acid;methyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxylate;methyl 1,4-dimethylpyrrole-3-carboxylate;methyl 5-(2-ethoxy-2-oxoacetyl)-1,4-dimethylpyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate;2-methylpropan-2-amine is sourced from PubChem (CID 157422536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).