4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline

C84H85Br5F13N11O14 — CID 158437075

IUPAC4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline
SMILESCCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1c(Br)cc(C(=O)Nc2ccc(F)c(C)c2)n1C.CCOC(=O)C(F)(F)c1ccc(C(=O)Nc2ccc(F)c(C)c2)n1C.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2cc(Br)c(C(F)(F)C(=O)N3CCC(O)CC3)n2C)ccc1F.Cc1cc(NC(=O)c2cc(Br)cn2C)ccc1F.Cn1cc(Br)cc1C(=O)O
InChIInChI=1S/C20H21BrF3N3O3.C17H16BrF3N2O3.C17H17F3N2O3.C13H12BrFN2O.C7H8FN.C6H6BrNO2.C4H5BrF2O2/c1-11-9-12(3-4-15(11)22)25-18(29)16-10-14(21)17(26(16)2)20(23,24)19(30)27-7-5-13(28)6-8-27;1-4-26-16(25)17(20,21)14-11(18)8-13(23(14)3)15(24)22-10-5-6-12(19)9(2)7-10;1-4-25-16(24)17(19,20)14-8-7-13(22(14)3)15(23)21-11-5-6-12(18)10(2)9-11;1-8-5-10(3-4-11(8)15)16-13(18)12-6-9(14)7-17(12)2;1-5-4-6(9)2-3-7(5)8;1-8-3-4(7)2-5(8)6(9)10;1-2-9-3(8)4(5,6)7/h3-4,9-10,13,28H,5-8H2,1-2H3,(H,25,29);5-8H,4H2,1-3H3,(H,22,24);5-9H,4H2,1-3H3,(H,21,23);3-7H,1-2H3,(H,16,18);2-4H,9H2,1H3;2-3H,1H3,(H,9,10);2H2,1H3
InChIKeyHCIZOXDDGBCIKR-UHFFFAOYSA-N
MW2119.16 g/mol
LogP19.31
Rot. Bonds19

About 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline

4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline (PubChem CID 158437075) has the molecular formula C84H85Br5F13N11O14 and a molecular weight of 2119.16 g/mol. Its IUPAC name is 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline.

Molecular Properties

Compound Name4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline
PubChem CID158437075
Molecular FormulaC84H85Br5F13N11O14
Molecular Weight2119.16 g/mol
Exact Mass2113.20
IUPAC Name4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline
SMILESCCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1c(Br)cc(C(=O)Nc2ccc(F)c(C)c2)n1C.CCOC(=O)C(F)(F)c1ccc(C(=O)Nc2ccc(F)c(C)c2)n1C.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2cc(Br)c(C(F)(F)C(=O)N3CCC(O)CC3)n2C)ccc1F.Cc1cc(NC(=O)c2cc(Br)cn2C)ccc1F.Cn1cc(Br)cc1C(=O)O
InChIInChI=1S/C20H21BrF3N3O3.C17H16BrF3N2O3.C17H17F3N2O3.C13H12BrFN2O.C7H8FN.C6H6BrNO2.C4H5BrF2O2/c1-11-9-12(3-4-15(11)22)25-18(29)16-10-14(21)17(26(16)2)20(23,24)19(30)27-7-5-13(28)6-8-27;1-4-26-16(25)17(20,21)14-11(18)8-13(23(14)3)15(24)22-10-5-6-12(19)9(2)7-10;1-4-25-16(24)17(19,20)14-8-7-13(22(14)3)15(23)21-11-5-6-12(18)10(2)9-11;1-8-5-10(3-4-11(8)15)16-13(18)12-6-9(14)7-17(12)2;1-5-4-6(9)2-3-7(5)8;1-8-3-4(7)2-5(8)6(9)10;1-2-9-3(8)4(5,6)7/h3-4,9-10,13,28H,5-8H2,1-2H3,(H,25,29);5-8H,4H2,1-3H3,(H,22,24);5-9H,4H2,1-3H3,(H,21,23);3-7H,1-2H3,(H,16,18);2-4H,9H2,1H3;2-3H,1H3,(H,9,10);2H2,1H3
InChIKeyHCIZOXDDGBCIKR-UHFFFAOYSA-N
XLogP19.31
TPSA323.81 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002119.16
LogP ≤ 519.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline with MolForge

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Related Compounds

copper;2,2-difluoro-2-[3-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetic acid;2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetic acid;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-(1,1-difluoro-2-oxopropyl)-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[3-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline;N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;1-methylpyrrole-3-carboxylic acid;piperidin-4-ol
CID 160166908
2-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-1-ethyl-N-(4-fluoro-3-methylphenyl)pyrrole-3-carboxamide;5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-1-ethyl-N-(4-fluoro-3-methylphenyl)pyrrole-3-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;5-[1,1-difluoro-2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 161803815
magnesium;acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;3-(4-bromophenyl)-6,7-difluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;carbanide;6,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]-4,5-difluoropyrrole-2-carboxylate;ethyl 4,5-difluoro-1H-pyrrole-2-carboxylate;ethyl 4-fluoro-1H-pyrrole-2-carboxylate;methyl 4-(6,7-difluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate;chloride
CID 158154126

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline?
The IUPAC name of 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline (CID 158437075) is 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline.
What is the SMILES notation for 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline?
The canonical SMILES for 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline is CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1c(Br)cc(C(=O)Nc2ccc(F)c(C)c2)n1C.CCOC(=O)C(F)(F)c1ccc(C(=O)Nc2ccc(F)c(C)c2)n1C.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2cc(Br)c(C(F)(F)C(=O)N3CCC(O)CC3)n2C)ccc1F.Cc1cc(NC(=O)c2cc(Br)cn2C)ccc1F.Cn1cc(Br)cc1C(=O)O.
What is the InChIKey of 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline?
The InChIKey is HCIZOXDDGBCIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF3N3O3.C17H16BrF3N2O3.C17H17F3N2O3.C13H12BrFN2O.C7H8FN.C6H6BrNO2.C4H5BrF2O2/c1-11-9-12(3-4-15(11)22)25-18(29)16-10-14(21)17(26(16)2)20(23,24)19(30)27-7-5-13(28)6-8-27;1-4-26-16(25)17(20,21)14-11(18)8-13(23(14)3)15(24)22-10-5-6-12(19)9(2)7-10;1-4-25-16(24)17(19,20)14-8-7-13(22(14)3)15(23)21-11-5-6-12(18)10(2)9-11;1-8-5-10(3-4-11(8)15)16-13(18)12-6-9(14)7-17(12)2;1-5-4-6(9)2-3-7(5)8;1-8-3-4(7)2-5(8)6(9)10;1-2-9-3(8)4(5,6)7/h3-4,9-10,13,28H,5-8H2,1-2H3,(H,25,29);5-8H,4H2,1-3H3,(H,22,24);5-9H,4H2,1-3H3,(H,21,23);3-7H,1-2H3,(H,16,18);2-4H,9H2,1H3;2-3H,1H3,(H,9,10);2H2,1H3.
What are the key properties of 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline?
4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline has a molecular weight of 2119.16 g/mol, XLogP of 19.31, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-bromo-1-methylpyrrole-2-carboxylic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-[3-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetate;4-fluoro-3-methylaniline is sourced from PubChem (CID 158437075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).