(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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide

C143H129Br2ClF10N20O10 — CID 157350041

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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide (PubChem CID 157350041) has the molecular formula C143H129Br2ClF10N20O10 and a molecular weight of 2672.98 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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide
• PubChem CID: 157350041
• Molecular Formula: C143H129Br2ClF10N20O10
• Molecular Weight: 2672.98 g/mol
• Exact Mass: 2668.81
• 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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.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.Cc1c[nH]c2ncc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)cc12
• InChI: InChI=1S/C28H26F3N3O2.C28H27F2N3O2.C24H17BrF3N3O2.C24H18BrF2N3O2.C20H22N4O.C19H19ClN4O/c1-15(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;1-14-12-21-20-18(14)11-16(13-22-20)15-6-4-7-17(10-15)23-19(25)8-5-9-24(2)3;1-24(2)8-4-7-18(25)23-15-6-3-5-13(9-15)14-10-16-17(20)12-22-19(16)21-11-14/h6-14H,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);4-8,10-13H,9H2,1-3H3,(H,21,22)(H,23,25);3-7,9-12H,8H2,1-2H3,(H,21,22)(H,23,25)/b15-12+;16-13+;12-9+;13-10+;8-5+;7-4+
• InChIKey: BHKOXHPHEMMNQS-BAHVKMOPSA-N
• XLogP: 34.88
• TPSA: 390.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2672.98
LogP ≤ 5	34.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide (CID 157350041) 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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.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.Cc1c[nH]c2ncc(-c3cccc(NC(=O)/C=C/CN(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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide?

The InChIKey is BHKOXHPHEMMNQS-BAHVKMOPSA-N. The full InChI is InChI=1S/C28H26F3N3O2.C28H27F2N3O2.C24H17BrF3N3O2.C24H18BrF2N3O2.C20H22N4O.C19H19ClN4O/c1-15(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;1-14-12-21-20-18(14)11-16(13-22-20)15-6-4-7-17(10-15)23-19(25)8-5-9-24(2)3;1-24(2)8-4-7-18(25)23-15-6-3-5-13(9-15)14-10-16-17(20)12-22-19(16)21-11-14/h6-14H,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);4-8,10-13H,9H2,1-3H3,(H,21,22)(H,23,25);3-7,9-12H,8H2,1-2H3,(H,21,22)(H,23,25)/b15-12+;16-13+;12-9+;13-10+;8-5+;7-4+.

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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide has a molecular weight of 2672.98 g/mol, XLogP of 34.88, 30 rotatable bonds, 12 hydrogen bond donors, and 18 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)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-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)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide is sourced from PubChem (CID 157350041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).