4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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

C61H70BF7N8O9 — CID 163531875

About 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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 163531875) has the molecular formula C61H70BF7N8O9 and a molecular weight of 1203.08 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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 Name: 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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: 163531875
• Molecular Formula: C61H70BF7N8O9
• Molecular Weight: 1203.08 g/mol
• Exact Mass: 1202.52
• IUPAC Name: 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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
• SMILES: 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(O)C(=O)NC(C)(C)C)cn2C)ccc1F
• InChI: InChI=1S/C21H25BF3N3O3.C21H21F3N2O3.C19H24FN3O3/c1-13-10-16(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;1-11-8-13(6-7-14(11)20)21-17(25)15-9-12(10-23(15)5)16(24)18(26)22-19(2,3)4/h4-5,10-12,15,31H,6-9H2,1-3H3,(H,26,29);2-5,10-11,15,20,27-28H,1,6-9H2,(H,25,29);6-10,16,24H,1-5H3,(H,21,25)(H,22,26)
• InChIKey: DTRFWDGYKWSCCK-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 230.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1203.08
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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 163531875) is 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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(O)C(=O)NC(C)(C)C)cn2C)ccc1F.

What is the InChIKey of 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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 DTRFWDGYKWSCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BF3N3O3.C21H21F3N2O3.C19H24FN3O3/c1-13-10-16(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;1-11-8-13(6-7-14(11)20)21-17(25)15-9-12(10-23(15)5)16(24)18(26)22-19(2,3)4/h4-5,10-12,15,31H,6-9H2,1-3H3,(H,26,29);2-5,10-11,15,20,27-28H,1,6-9H2,(H,25,29);6-10,16,24H,1-5H3,(H,21,25)(H,22,26).

What are the key properties of 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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 1203.08 g/mol, XLogP of 9.46, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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 163531875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).