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

C165H151F18N19O14 — CID 157490841

IUPAC(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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide
SMILESC=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(/C=C(\C)C(=O)NC(C)(C)CO)c3C)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.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(NC(=O)/C(C)=C/C(C)(C)C)ccc3F)cc12
InChIInChI=1S/C29H28F3N3O3.C29H28F3N3O2.C28H26F3N3O3.C28H26F3N3O2.C27H25F3N4O2.C24H18F3N3O2/c1-15(28(37)35-29(3,4)14-36)6-17-7-19(30)9-21(16(17)2)18-8-23-24(13-34-27(23)33-12-18)22-10-20(31)11-25(32)26(22)38-5;1-15(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(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;1-15-19(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/h6-13,36H,14H2,1-5H3,(H,33,34)(H,35,37);7-14H,1-6H3,(H,33,34)(H,35,36);5-13,35H,14H2,1-4H3,(H,32,33)(H,34,36);6-14H,1-5H3,(H,32,33)(H,34,35);5-6,8-14H,7H2,1-4H3,(H,31,32)(H,33,35);4-11H,1H2,2-3H3,(H,28,29)(H,30,31)/b15-6+;15-12+;15-7+;15-12+;6-5+;
InChIKeyBXGFUPJHYUDFGE-HPZRAQAESA-N
MW2966.11 g/mol
LogP37.79
Rot. Bonds36

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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-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]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide (PubChem CID 157490841) has the molecular formula C165H151F18N19O14 and a molecular weight of 2966.11 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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide
PubChem CID157490841
Molecular FormulaC165H151F18N19O14
Molecular Weight2966.11 g/mol
Exact Mass2964.14
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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide
SMILESC=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(/C=C(\C)C(=O)NC(C)(C)CO)c3C)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.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(NC(=O)/C(C)=C/C(C)(C)C)ccc3F)cc12
InChIInChI=1S/C29H28F3N3O3.C29H28F3N3O2.C28H26F3N3O3.C28H26F3N3O2.C27H25F3N4O2.C24H18F3N3O2/c1-15(28(37)35-29(3,4)14-36)6-17-7-19(30)9-21(16(17)2)18-8-23-24(13-34-27(23)33-12-18)22-10-20(31)11-25(32)26(22)38-5;1-15(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(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;1-15-19(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/h6-13,36H,14H2,1-5H3,(H,33,34)(H,35,37);7-14H,1-6H3,(H,33,34)(H,35,36);5-13,35H,14H2,1-4H3,(H,32,33)(H,34,36);6-14H,1-5H3,(H,32,33)(H,34,35);5-6,8-14H,7H2,1-4H3,(H,31,32)(H,33,35);4-11H,1H2,2-3H3,(H,28,29)(H,30,31)/b15-6+;15-12+;15-7+;15-12+;6-5+;
InChIKeyBXGFUPJHYUDFGE-HPZRAQAESA-N
XLogP37.79
TPSA445.76 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms216
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002966.11
LogP ≤ 537.79
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide (CID 157490841) 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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-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(/C=C(\C)C(=O)NC(C)(C)CO)c3C)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.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(NC(=O)/C(C)=C/C(C)(C)C)ccc3F)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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide?
The InChIKey is BXGFUPJHYUDFGE-HPZRAQAESA-N. The full InChI is InChI=1S/C29H28F3N3O3.C29H28F3N3O2.C28H26F3N3O3.C28H26F3N3O2.C27H25F3N4O2.C24H18F3N3O2/c1-15(28(37)35-29(3,4)14-36)6-17-7-19(30)9-21(16(17)2)18-8-23-24(13-34-27(23)33-12-18)22-10-20(31)11-25(32)26(22)38-5;1-15(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(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;1-15-19(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/h6-13,36H,14H2,1-5H3,(H,33,34)(H,35,37);7-14H,1-6H3,(H,33,34)(H,35,36);5-13,35H,14H2,1-4H3,(H,32,33)(H,34,36);6-14H,1-5H3,(H,32,33)(H,34,35);5-6,8-14H,7H2,1-4H3,(H,31,32)(H,33,35);4-11H,1H2,2-3H3,(H,28,29)(H,30,31)/b15-6+;15-12+;15-7+;15-12+;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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-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]-5-fluoro-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide has a molecular weight of 2966.11 g/mol, XLogP of 37.79, 36 rotatable bonds, 14 hydrogen bond donors, and 21 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;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-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]-4-fluorophenyl]-2,4,4-trimethylpent-2-enamide is sourced from PubChem (CID 157490841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).