(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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

C108H97F12N13O9 — CID 158498780

About (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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 (PubChem CID 158498780) has the molecular formula C108H97F12N13O9 and a molecular weight of 1949.02 g/mol. Its IUPAC name is (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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.

Molecular Properties

• Compound Name: (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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
• PubChem CID: 158498780
• Molecular Formula: C108H97F12N13O9
• Molecular Weight: 1949.02 g/mol
• Exact Mass: 1947.73
• IUPAC Name: (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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
• SMILES: C=CC(=O)Nc1cc(F)cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1C.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(F)cc(NC(=O)/C(C)=C/C(C)(C)C)c3C)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(F)cc(NC(=O)/C=C/CN(C)C)c3C)cc12
• InChI: InChI=1S/C29H28F3N3O2.C28H26F3N3O3.C27H25F3N4O2.C24H18F3N3O2/c1-15(12-29(3,4)5)28(36)35-25-11-19(31)8-20(16(25)2)17-7-22-23(14-34-27(22)33-13-17)21-9-18(30)10-24(32)26(21)37-6;1-15(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;1-15-19(9-18(29)12-24(15)33-25(35)6-5-7-34(2)3)16-8-21-22(14-32-27(21)31-13-16)20-10-17(28)11-23(30)26(20)36-4;1-4-22(31)30-21-9-15(26)6-16(12(21)2)13-5-18-19(11-29-24(18)28-10-13)17-7-14(25)8-20(27)23(17)32-3/h7-14H,1-6H3,(H,33,34)(H,35,36);5-13,35H,14H2,1-4H3,(H,32,33)(H,34,36);5-6,8-14H,7H2,1-4H3,(H,31,32)(H,33,35);4-11H,1H2,2-3H3,(H,28,29)(H,30,31)/b15-12+;15-7+;6-5+
• InChIKey: HJPXVOVIOXWQAU-SYTOTGQHSA-N
• XLogP: 24.62
• TPSA: 291.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1949.02
LogP ≤ 5	24.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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?

The IUPAC name of (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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 (CID 158498780) is (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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.

What is the SMILES notation for (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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?

The canonical SMILES for (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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 is C=CC(=O)Nc1cc(F)cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1C.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(F)cc(NC(=O)/C(C)=C/C(C)(C)C)c3C)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(F)cc(NC(=O)/C=C/CN(C)C)c3C)cc12.

What is the InChIKey of (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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?

The InChIKey is HJPXVOVIOXWQAU-SYTOTGQHSA-N. The full InChI is InChI=1S/C29H28F3N3O2.C28H26F3N3O3.C27H25F3N4O2.C24H18F3N3O2/c1-15(12-29(3,4)5)28(36)35-25-11-19(31)8-20(16(25)2)17-7-22-23(14-34-27(22)33-13-17)21-9-18(30)10-24(32)26(21)37-6;1-15(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;1-15-19(9-18(29)12-24(15)33-25(35)6-5-7-34(2)3)16-8-21-22(14-32-27(21)31-13-16)20-10-17(28)11-23(30)26(20)36-4;1-4-22(31)30-21-9-15(26)6-16(12(21)2)13-5-18-19(11-29-24(18)28-10-13)17-7-14(25)8-20(27)23(17)32-3/h7-14H,1-6H3,(H,33,34)(H,35,36);5-13,35H,14H2,1-4H3,(H,32,33)(H,34,36);5-6,8-14H,7H2,1-4H3,(H,31,32)(H,33,35);4-11H,1H2,2-3H3,(H,28,29)(H,30,31)/b15-12+;15-7+;6-5+;.

What are the key properties of (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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 has a molecular weight of 1949.02 g/mol, XLogP of 24.62, 24 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-2,4,4-trimethylpent-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 is sourced from PubChem (CID 158498780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).