4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide

C103H126BF9N14O15 — CID 159328674

IUPAC4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide
SMILESC=C(C(O)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F)N1CCC(O)CC1.CB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)cn2C)CC1.Cc1cc(NC(=O)c2cc(C(C)(O)C(=O)NC(C)(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(O)(C(=O)NC(C)(C)C)C(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(O)C(=O)NC(C)(C)C)cn2C)ccc1F
InChIInChI=1S/C22H30FN3O3.C21H25BF3N3O3.C21H21F3N2O3.C20H26FN3O3.C19H24FN3O3/c1-13(2)22(29,20(28)25-21(4,5)6)15-11-18(26(7)12-15)19(27)24-16-8-9-17(23)14(3)10-16;1-13-10-16(4-5-17(13)23)26-19(29)14-11-18(27(3)12-14)21(24,25)20(30)28-8-6-15(7-9-28)22(2)31;1-12(26-8-6-15(27)7-9-26)20(28)16-10-13(2-4-17(16)22)21(29)25-14-3-5-18(23)19(24)11-14;1-12-9-14(7-8-15(12)21)22-17(25)16-10-13(11-24(16)6)20(5,27)18(26)23-19(2,3)4;1-11-8-13(6-7-14(11)20)21-17(25)15-9-12(10-23(15)5)16(24)18(26)22-19(2,3)4/h8-13,29H,1-7H3,(H,24,27)(H,25,28);4-5,10-12,15,31H,6-9H2,1-3H3,(H,26,29);2-5,10-11,15,20,27-28H,1,6-9H2,(H,25,29);7-11,27H,1-6H3,(H,22,25)(H,23,26);6-10,16,24H,1-5H3,(H,21,25)(H,22,26)
InChIKeyLERUUCVLWIQNIN-UHFFFAOYSA-N
MW1982.02 g/mol
LogP15.79
Rot. Bonds23

About 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide

4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide (PubChem CID 159328674) has the molecular formula C103H126BF9N14O15 and a molecular weight of 1982.02 g/mol. Its IUPAC name is 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide.

Molecular Properties

Compound Name4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide
PubChem CID159328674
Molecular FormulaC103H126BF9N14O15
Molecular Weight1982.02 g/mol
Exact Mass1980.95
IUPAC Name4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide
SMILESC=C(C(O)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F)N1CCC(O)CC1.CB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)cn2C)CC1.Cc1cc(NC(=O)c2cc(C(C)(O)C(=O)NC(C)(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(O)(C(=O)NC(C)(C)C)C(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(O)C(=O)NC(C)(C)C)cn2C)ccc1F
InChIInChI=1S/C22H30FN3O3.C21H25BF3N3O3.C21H21F3N2O3.C20H26FN3O3.C19H24FN3O3/c1-13(2)22(29,20(28)25-21(4,5)6)15-11-18(26(7)12-15)19(27)24-16-8-9-17(23)14(3)10-16;1-13-10-16(4-5-17(13)23)26-19(29)14-11-18(27(3)12-14)21(24,25)20(30)28-8-6-15(7-9-28)22(2)31;1-12(26-8-6-15(27)7-9-26)20(28)16-10-13(2-4-17(16)22)21(29)25-14-3-5-18(23)19(24)11-14;1-12-9-14(7-8-15(12)21)22-17(25)16-10-13(11-24(16)6)20(5,27)18(26)23-19(2,3)4;1-11-8-13(6-7-14(11)20)21-17(25)15-9-12(10-23(15)5)16(24)18(26)22-19(2,3)4/h8-13,29H,1-7H3,(H,24,27)(H,25,28);4-5,10-12,15,31H,6-9H2,1-3H3,(H,26,29);2-5,10-11,15,20,27-28H,1,6-9H2,(H,25,29);7-11,27H,1-6H3,(H,22,25)(H,23,26);6-10,16,24H,1-5H3,(H,21,25)(H,22,26)
InChIKeyLERUUCVLWIQNIN-UHFFFAOYSA-N
XLogP15.79
TPSA397.45 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001982.02
LogP ≤ 515.79
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide?
The IUPAC name of 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide (CID 159328674) is 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide.
What is the SMILES notation for 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide?
The canonical SMILES for 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide is C=C(C(O)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F)N1CCC(O)CC1.CB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)cn2C)CC1.Cc1cc(NC(=O)c2cc(C(C)(O)C(=O)NC(C)(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(O)(C(=O)NC(C)(C)C)C(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(O)C(=O)NC(C)(C)C)cn2C)ccc1F.
What is the InChIKey of 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide?
The InChIKey is LERUUCVLWIQNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3.C21H25BF3N3O3.C21H21F3N2O3.C20H26FN3O3.C19H24FN3O3/c1-13(2)22(29,20(28)25-21(4,5)6)15-11-18(26(7)12-15)19(27)24-16-8-9-17(23)14(3)10-16;1-13-10-16(4-5-17(13)23)26-19(29)14-11-18(27(3)12-14)21(24,25)20(30)28-8-6-15(7-9-28)22(2)31;1-12(26-8-6-15(27)7-9-26)20(28)16-10-13(2-4-17(16)22)21(29)25-14-3-5-18(23)19(24)11-14;1-12-9-14(7-8-15(12)21)22-17(25)16-10-13(11-24(16)6)20(5,27)18(26)23-19(2,3)4;1-11-8-13(6-7-14(11)20)21-17(25)15-9-12(10-23(15)5)16(24)18(26)22-19(2,3)4/h8-13,29H,1-7H3,(H,24,27)(H,25,28);4-5,10-12,15,31H,6-9H2,1-3H3,(H,26,29);2-5,10-11,15,20,27-28H,1,6-9H2,(H,25,29);7-11,27H,1-6H3,(H,22,25)(H,23,26);6-10,16,24H,1-5H3,(H,21,25)(H,22,26).
What are the key properties of 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide?
4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide has a molecular weight of 1982.02 g/mol, XLogP of 15.79, 23 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide is sourced from PubChem (CID 159328674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).