(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide

C132H114Br2F13N15O11 — CID 159024054

About (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide

(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide (PubChem CID 159024054) has the molecular formula C132H114Br2F13N15O11 and a molecular weight of 2493.24 g/mol. Its IUPAC name is (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide.

Molecular Properties

• Compound Name: (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide
• PubChem CID: 159024054
• Molecular Formula: C132H114Br2F13N15O11
• Molecular Weight: 2493.24 g/mol
• Exact Mass: 2489.70
• IUPAC Name: (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide
• SMILES: COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(/C=C(\C)C(=O)NC(C)(C)CO)ccc3F)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(NC(=O)/C(C)=C/Br)ccc3F)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(NC(=O)/C(C)=C/C(C)(C)C)ccc3F)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(NC(=O)/C(C)=C/Br)c3)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(NC(=O)/C(C)=C/C(C)(C)C)c3)cc12
• InChI: InChI=1S/C28H26F3N3O3.C28H26F3N3O2.C28H27F2N3O2.C24H17BrF3N3O2.C24H18BrF2N3O2/c1-15(27(36)34-28(2,3)14-35)7-16-5-6-23(30)19(8-16)17-9-21-22(13-33-26(21)32-12-17)20-10-18(29)11-24(31)25(20)37-4;1-15(12-28(2,3)4)27(35)34-18-6-7-23(30)19(11-18)16-8-21-22(14-33-26(21)32-13-16)20-9-17(29)10-24(31)25(20)36-5;1-16(13-28(2,3)4)27(34)33-20-8-6-7-17(9-20)18-10-22-23(15-32-26(22)31-14-18)21-11-19(29)12-24(30)25(21)35-5;1-12(9-25)24(32)31-15-3-4-20(27)16(8-15)13-5-18-19(11-30-23(18)29-10-13)17-6-14(26)7-21(28)22(17)33-2;1-13(10-25)24(31)30-17-5-3-4-14(6-17)15-7-19-20(12-29-23(19)28-11-15)18-8-16(26)9-21(27)22(18)32-2/h5-13,35H,14H2,1-4H3,(H,32,33)(H,34,36);6-14H,1-5H3,(H,32,33)(H,34,35);6-15H,1-5H3,(H,31,32)(H,33,34);3-11H,1-2H3,(H,29,30)(H,31,32);3-12H,1-2H3,(H,28,29)(H,30,31)/b15-7+;15-12+;16-13+;12-9+;13-10+
• InChIKey: JUBLYBKWBXAIKI-TXPLCXFASA-N
• XLogP: 32.96
• TPSA: 355.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2493.24
LogP ≤ 5	32.96
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide?

The IUPAC name of (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide (CID 159024054) is (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide.

What is the SMILES notation for (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide?

The canonical SMILES for (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(/C=C(\C)C(=O)NC(C)(C)CO)ccc3F)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(NC(=O)/C(C)=C/Br)ccc3F)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(NC(=O)/C(C)=C/C(C)(C)C)ccc3F)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(NC(=O)/C(C)=C/Br)c3)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(NC(=O)/C(C)=C/C(C)(C)C)c3)cc12.

What is the InChIKey of (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide?

The InChIKey is JUBLYBKWBXAIKI-TXPLCXFASA-N. The full InChI is InChI=1S/C28H26F3N3O3.C28H26F3N3O2.C28H27F2N3O2.C24H17BrF3N3O2.C24H18BrF2N3O2/c1-15(27(36)34-28(2,3)14-35)7-16-5-6-23(30)19(8-16)17-9-21-22(13-33-26(21)32-12-17)20-10-18(29)11-24(31)25(20)37-4;1-15(12-28(2,3)4)27(35)34-18-6-7-23(30)19(11-18)16-8-21-22(14-33-26(21)32-13-16)20-9-17(29)10-24(31)25(20)36-5;1-16(13-28(2,3)4)27(34)33-20-8-6-7-17(9-20)18-10-22-23(15-32-26(22)31-14-18)21-11-19(29)12-24(30)25(21)35-5;1-12(9-25)24(32)31-15-3-4-20(27)16(8-15)13-5-18-19(11-30-23(18)29-10-13)17-6-14(26)7-21(28)22(17)33-2;1-13(10-25)24(31)30-17-5-3-4-14(6-17)15-7-19-20(12-29-23(19)28-11-15)18-8-16(26)9-21(27)22(18)32-2/h5-13,35H,14H2,1-4H3,(H,32,33)(H,34,36);6-14H,1-5H3,(H,32,33)(H,34,35);6-15H,1-5H3,(H,31,32)(H,33,34);3-11H,1-2H3,(H,29,30)(H,31,32);3-12H,1-2H3,(H,28,29)(H,30,31)/b15-7+;15-12+;16-13+;12-9+;13-10+.

What are the key properties of (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide?

(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide has a molecular weight of 2493.24 g/mol, XLogP of 32.96, 27 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylprop-2-enamide;(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2,4,4-trimethylpent-2-enamide is sourced from PubChem (CID 159024054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).