disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride

C92H117Cl2F5N14Na2O29Zn — CID 167572755

About disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride

disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride (PubChem CID 167572755) has the molecular formula C92H117Cl2F5N14Na2O29Zn and a molecular weight of 2160.28 g/mol. Its IUPAC name is disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride.

Molecular Properties

• Compound Name: disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride
• PubChem CID: 167572755
• Molecular Formula: C92H117Cl2F5N14Na2O29Zn
• Molecular Weight: 2160.28 g/mol
• Exact Mass: 2156.65
• IUPAC Name: disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride
• SMILES: CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1C.CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NC(C)C)c1C.CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)O)c1C.CCOC(=O)c1c(C)c[nH]c1C.C[C@H](N)C(F)(F)F.Cc1[nH]c(C(=O)C(=O)NC(C)C)c(C)c1C(=O)Nc1ccc(F)c(C#N)c1.Cc1[nH]c(C(=O)C(=O)NC(C)C)c(C)c1C(=O)O.Cl.N#Cc1cc(N)ccc1F.O=[Zn].[Na+].[Na+].[OH-].[OH-]
• InChI: InChI=1S/C19H19FN4O3.C14H20N2O4.C13H17NO5.C12H16N2O4.C11H13NO5.C9H13NO2.C7H5FN2.C4H5ClO3.C3H6F3N.ClH.2Na.2H2O.O.Zn/c1-9(2)22-19(27)17(25)16-10(3)15(11(4)23-16)18(26)24-13-5-6-14(20)12(7-13)8-21;1-6-20-14(19)10-8(4)11(16-9(10)5)12(17)13(18)15-7(2)3;1-5-18-12(16)9-7(3)10(14-8(9)4)11(15)13(17)19-6-2;1-5(2)13-11(16)10(15)9-6(3)8(12(17)18)7(4)14-9;1-4-17-11(16)7-5(2)8(12-6(7)3)9(13)10(14)15;1-4-12-9(11)8-6(2)5-10-7(8)3;8-7-2-1-6(10)3-5(7)4-9;1-2-8-4(7)3(5)6;1-2(7)3(4,5)6;;;;;;;/h5-7,9,23H,1-4H3,(H,22,27)(H,24,26);7,16H,6H2,1-5H3,(H,15,18);14H,5-6H2,1-4H3;5,14H,1-4H3,(H,13,16)(H,17,18);12H,4H2,1-3H3,(H,14,15);5,10H,4H2,1-3H3;1-3H,10H2;2H2,1H3;2H,7H2,1H3;1H;;;2*1H2;;/q;;;;;;;;;;2*+1;;;;/p-2/t;;;;;;;;2-;;;;;;;/m........0......./s1
• InChIKey: OHLSBUJBELSZDI-LVXWFJFCSA-L
• XLogP: 6.04
• TPSA: 722.65 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2160.28
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride?

The IUPAC name of disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride (CID 167572755) is disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride.

What is the SMILES notation for disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride?

The canonical SMILES for disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride is CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1C.CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NC(C)C)c1C.CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)O)c1C.CCOC(=O)c1c(C)c[nH]c1C.C[C@H](N)C(F)(F)F.Cc1[nH]c(C(=O)C(=O)NC(C)C)c(C)c1C(=O)Nc1ccc(F)c(C#N)c1.Cc1[nH]c(C(=O)C(=O)NC(C)C)c(C)c1C(=O)O.Cl.N#Cc1cc(N)ccc1F.O=[Zn].[Na+].[Na+].[OH-].[OH-].

What is the InChIKey of disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride?

The InChIKey is OHLSBUJBELSZDI-LVXWFJFCSA-L. The full InChI is InChI=1S/C19H19FN4O3.C14H20N2O4.C13H17NO5.C12H16N2O4.C11H13NO5.C9H13NO2.C7H5FN2.C4H5ClO3.C3H6F3N.ClH.2Na.2H2O.O.Zn/c1-9(2)22-19(27)17(25)16-10(3)15(11(4)23-16)18(26)24-13-5-6-14(20)12(7-13)8-21;1-6-20-14(19)10-8(4)11(16-9(10)5)12(17)13(18)15-7(2)3;1-5-18-12(16)9-7(3)10(14-8(9)4)11(15)13(17)19-6-2;1-5(2)13-11(16)10(15)9-6(3)8(12(17)18)7(4)14-9;1-4-17-11(16)7-5(2)8(12-6(7)3)9(13)10(14)15;1-4-12-9(11)8-6(2)5-10-7(8)3;8-7-2-1-6(10)3-5(7)4-9;1-2-8-4(7)3(5)6;1-2(7)3(4,5)6;;;;;;;/h5-7,9,23H,1-4H3,(H,22,27)(H,24,26);7,16H,6H2,1-5H3,(H,15,18);14H,5-6H2,1-4H3;5,14H,1-4H3,(H,13,16)(H,17,18);12H,4H2,1-3H3,(H,14,15);5,10H,4H2,1-3H3;1-3H,10H2;2H2,1H3;2H,7H2,1H3;1H;;;2*1H2;;/q;;;;;;;;;;2*+1;;;;/p-2/t;;;;;;;;2-;;;;;;;/m........0......./s1.

What are the key properties of disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride?

disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride has a molecular weight of 2160.28 g/mol, XLogP of 6.04, 27 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-amino-2-fluorobenzonitrile;N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylic acid;2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2,4-dimethyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]-1H-pyrrole-3-carboxylate;ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate;ethyl 5-(2-ethoxy-2-oxoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate;oxozinc;(2S)-1,1,1-trifluoropropan-2-amine;dihydroxide;hydrochloride is sourced from PubChem (CID 167572755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).