4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid

C87H92B3F16N9O12 — CID 163994428

About 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid

4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid (PubChem CID 163994428) has the molecular formula C87H92B3F16N9O12 and a molecular weight of 1792.15 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid.

Molecular Properties

• Compound Name: 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid
• PubChem CID: 163994428
• Molecular Formula: C87H92B3F16N9O12
• Molecular Weight: 1792.15 g/mol
• Exact Mass: 1791.69
• IUPAC Name: 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid
• SMILES: CB(O)C1=CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.CB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.CB(O)[C@@H]1CCCN1C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.Cc1cc(NC(=O)c2c(C)c(C(O)(C(=O)NC(C)(C)C)C(F)(F)F)c(C)n2C)ccc1F
• InChI: InChI=1S/C22H23BF4N2O3.C22H21BF4N2O3.C22H27F4N3O3.C21H21BF4N2O3/c2*1-13-11-16(4-6-18(13)24)28-20(30)14-3-5-19(25)17(12-14)22(26,27)21(31)29-9-7-15(8-10-29)23(2)32;1-11-10-14(8-9-15(11)23)27-18(30)17-12(2)16(13(3)29(17)7)21(32,22(24,25)26)19(31)28-20(4,5)6;1-12-10-14(6-8-16(12)23)27-19(29)13-5-7-17(24)15(11-13)21(25,26)20(30)28-9-3-4-18(28)22(2)31/h3-6,11-12,15,32H,7-10H2,1-2H3,(H,28,30);3-7,11-12,32H,8-10H2,1-2H3,(H,28,30);8-10,32H,1-7H3,(H,27,30)(H,28,31);5-8,10-11,18,31H,3-4,9H2,1-2H3,(H,27,29)/t;;;18-/m...0/s1
• InChIKey: UDLOOUUYGSRULP-LJSHLJHXSA-N
• XLogP: 15.92
• TPSA: 292.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1792.15
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid?

The IUPAC name of 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid (CID 163994428) is 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid.

What is the SMILES notation for 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid?

The canonical SMILES for 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid is CB(O)C1=CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.CB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.CB(O)[C@@H]1CCCN1C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.Cc1cc(NC(=O)c2c(C)c(C(O)(C(=O)NC(C)(C)C)C(F)(F)F)c(C)n2C)ccc1F.

What is the InChIKey of 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid?

The InChIKey is UDLOOUUYGSRULP-LJSHLJHXSA-N. The full InChI is InChI=1S/C22H23BF4N2O3.C22H21BF4N2O3.C22H27F4N3O3.C21H21BF4N2O3/c2*1-13-11-16(4-6-18(13)24)28-20(30)14-3-5-19(25)17(12-14)22(26,27)21(31)29-9-7-15(8-10-29)23(2)32;1-11-10-14(8-9-15(11)23)27-18(30)17-12(2)16(13(3)29(17)7)21(32,22(24,25)26)19(31)28-20(4,5)6;1-12-10-14(6-8-16(12)23)27-19(29)13-5-7-17(24)15(11-13)21(25,26)20(30)28-9-3-4-18(28)22(2)31/h3-6,11-12,15,32H,7-10H2,1-2H3,(H,28,30);3-7,11-12,32H,8-10H2,1-2H3,(H,28,30);8-10,32H,1-7H3,(H,27,30)(H,28,31);5-8,10-11,18,31H,3-4,9H2,1-2H3,(H,27,29)/t;;;18-/m...0/s1.

What are the key properties of 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid?

4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid has a molecular weight of 1792.15 g/mol, XLogP of 15.92, 19 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid is sourced from PubChem (CID 163994428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).