sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide

C81H86ClF8N8NaO22 — CID 159071776

IUPACsodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide
SMILESCC(C)(C)N.CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1cc(C(=O)Cc2ccc(F)c(F)c2)n(C)c1.CCOC(=O)C(=O)c1cc(C(=O)O)n(C)c1.Cn1cc(C(=O)C(=O)NC(C)(C)C)cc1C(=O)Cc1ccc(F)c(F)c1.Cn1cc(C(=O)C(=O)O)cc1C(=O)Cc1ccc(F)c(F)c1.Cn1cccc1C(=O)O.Nc1ccc(F)c(F)c1.[Na+].[OH-]
InChIInChI=1S/C19H20F2N2O3.C17H15F2NO4.C15H11F2NO4.C10H11NO5.C6H5F2N.C6H7NO2.C4H5ClO3.C4H11N.Na.H2O/c1-19(2,3)22-18(26)17(25)12-9-15(23(4)10-12)16(24)8-11-5-6-13(20)14(21)7-11;1-3-24-17(23)16(22)11-8-14(20(2)9-11)15(21)7-10-4-5-12(18)13(19)6-10;1-18-7-9(14(20)15(21)22)6-12(18)13(19)5-8-2-3-10(16)11(17)4-8;1-3-16-10(15)8(12)6-4-7(9(13)14)11(2)5-6;7-5-2-1-4(9)3-6(5)8;1-7-4-2-3-5(7)6(8)9;1-2-8-4(7)3(5)6;1-4(2,3)5;;/h5-7,9-10H,8H2,1-4H3,(H,22,26);4-6,8-9H,3,7H2,1-2H3;2-4,6-7H,5H2,1H3,(H,21,22);4-5H,3H2,1-2H3,(H,13,14);1-3H,9H2;2-4H,1H3,(H,8,9);2H2,1H3;5H2,1-3H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyJZSXDXAZXABRRK-UHFFFAOYSA-M
MW1734.04 g/mol
LogP7.92
Rot. Bonds23

About sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide

sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide (PubChem CID 159071776) has the molecular formula C81H86ClF8N8NaO22 and a molecular weight of 1734.04 g/mol. Its IUPAC name is sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide
PubChem CID159071776
Molecular FormulaC81H86ClF8N8NaO22
Molecular Weight1734.04 g/mol
Exact Mass1732.53
IUPAC Namesodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide
SMILESCC(C)(C)N.CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1cc(C(=O)Cc2ccc(F)c(F)c2)n(C)c1.CCOC(=O)C(=O)c1cc(C(=O)O)n(C)c1.Cn1cc(C(=O)C(=O)NC(C)(C)C)cc1C(=O)Cc1ccc(F)c(F)c1.Cn1cc(C(=O)C(=O)O)cc1C(=O)Cc1ccc(F)c(F)c1.Cn1cccc1C(=O)O.Nc1ccc(F)c(F)c1.[Na+].[OH-]
InChIInChI=1S/C19H20F2N2O3.C17H15F2NO4.C15H11F2NO4.C10H11NO5.C6H5F2N.C6H7NO2.C4H5ClO3.C4H11N.Na.H2O/c1-19(2,3)22-18(26)17(25)12-9-15(23(4)10-12)16(24)8-11-5-6-13(20)14(21)7-11;1-3-24-17(23)16(22)11-8-14(20(2)9-11)15(21)7-10-4-5-12(18)13(19)6-10;1-18-7-9(14(20)15(21)22)6-12(18)13(19)5-8-2-3-10(16)11(17)4-8;1-3-16-10(15)8(12)6-4-7(9(13)14)11(2)5-6;7-5-2-1-4(9)3-6(5)8;1-7-4-2-3-5(7)6(8)9;1-2-8-4(7)3(5)6;1-4(2,3)5;;/h5-7,9-10H,8H2,1-4H3,(H,22,26);4-6,8-9H,3,7H2,1-2H3;2-4,6-7H,5H2,1H3,(H,21,22);4-5H,3H2,1-2H3,(H,13,14);1-3H,9H2;2-4H,1H3,(H,8,9);2H2,1H3;5H2,1-3H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyJZSXDXAZXABRRK-UHFFFAOYSA-M
XLogP7.92
TPSA463.15 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001734.04
LogP ≤ 57.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

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'}

Analyze sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide?
The IUPAC name of sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide (CID 159071776) is sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide?
The canonical SMILES for sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide is CC(C)(C)N.CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1cc(C(=O)Cc2ccc(F)c(F)c2)n(C)c1.CCOC(=O)C(=O)c1cc(C(=O)O)n(C)c1.Cn1cc(C(=O)C(=O)NC(C)(C)C)cc1C(=O)Cc1ccc(F)c(F)c1.Cn1cc(C(=O)C(=O)O)cc1C(=O)Cc1ccc(F)c(F)c1.Cn1cccc1C(=O)O.Nc1ccc(F)c(F)c1.[Na+].[OH-].
What is the InChIKey of sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide?
The InChIKey is JZSXDXAZXABRRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F2N2O3.C17H15F2NO4.C15H11F2NO4.C10H11NO5.C6H5F2N.C6H7NO2.C4H5ClO3.C4H11N.Na.H2O/c1-19(2,3)22-18(26)17(25)12-9-15(23(4)10-12)16(24)8-11-5-6-13(20)14(21)7-11;1-3-24-17(23)16(22)11-8-14(20(2)9-11)15(21)7-10-4-5-12(18)13(19)6-10;1-18-7-9(14(20)15(21)22)6-12(18)13(19)5-8-2-3-10(16)11(17)4-8;1-3-16-10(15)8(12)6-4-7(9(13)14)11(2)5-6;7-5-2-1-4(9)3-6(5)8;1-7-4-2-3-5(7)6(8)9;1-2-8-4(7)3(5)6;1-4(2,3)5;;/h5-7,9-10H,8H2,1-4H3,(H,22,26);4-6,8-9H,3,7H2,1-2H3;2-4,6-7H,5H2,1H3,(H,21,22);4-5H,3H2,1-2H3,(H,13,14);1-3H,9H2;2-4H,1H3,(H,8,9);2H2,1H3;5H2,1-3H3;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide?
sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide has a molecular weight of 1734.04 g/mol, XLogP of 7.92, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide;3,4-difluoroaniline;2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid;4-(2-ethoxy-2-oxoacetyl)-1-methylpyrrole-2-carboxylic acid;ethyl 2-chloro-2-oxoacetate;ethyl 2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetate;2-methylpropan-2-amine;1-methylpyrrole-2-carboxylic acid;hydroxide is sourced from PubChem (CID 159071776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).