(E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide

C145H135F3N28O8 — CID 162094792

About (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 162094792) has the molecular formula C145H135F3N28O8 and a molecular weight of 2454.86 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 162094792
• Molecular Formula: C145H135F3N28O8
• Molecular Weight: 2454.86 g/mol
• Exact Mass: 2453.10
• IUPAC Name: (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(OC(F)(F)F)cc(-c2cnc3[nH]cc(-c4cccc(C)c4)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(C)c4)c3c2C)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2C)c1.CCc1nccc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(OC)c4)cc23)n1.Cc1cc(-c2c[nH]c3ncc(-c4cncc(NC(=O)/C=C/CN(C)C)c4)cc23)ccn1.Cc1cc(-c2c[nH]c3ncc(-c4cncc(NC(=O)/C=C/CN(C)C)c4)cc23)ccn1
• InChI: InChI=1S/C26H28N6O2.C24H18F3N3O2.2C24H24N6O.C24H21N3O.C23H20N4O/c1-5-24-27-9-8-23(31-24)22-16-29-26-21(22)13-18(15-28-26)17-11-19(14-20(12-17)34-4)30-25(33)7-6-10-32(2)3;1-3-22(31)30-18-8-16(9-19(11-18)32-24(25,26)27)17-10-20-21(13-29-23(20)28-12-17)15-6-4-5-14(2)7-15;2*1-16-9-17(6-7-26-16)22-15-28-24-21(22)11-19(13-27-24)18-10-20(14-25-12-18)29-23(31)5-4-8-30(2)3;1-4-22(28)27-19-10-6-9-18(12-19)20-13-25-24-23(16(20)3)21(14-26-24)17-8-5-7-15(2)11-17;1-4-21(28)27-18-7-5-6-16(11-18)19-12-25-23-22(15(19)3)20(13-26-23)17-8-9-24-14(2)10-17/h6-9,11-16H,5,10H2,1-4H3,(H,28,29)(H,30,33);3-13H,1H2,2H3,(H,28,29)(H,30,31);2*4-7,9-15H,8H2,1-3H3,(H,27,28)(H,29,31);4-14H,1H2,2-3H3,(H,25,26)(H,27,28);4-13H,1H2,2-3H3,(H,25,26)(H,27,28)/b7-6+;;2*5-4+
• InChIKey: ZECGLLWNAIMBOT-BGRLZJFQSA-N
• XLogP: 29.32
• TPSA: 465.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2454.86
LogP ≤ 5	29.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide (CID 162094792) is (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC(F)(F)F)cc(-c2cnc3[nH]cc(-c4cccc(C)c4)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(C)c4)c3c2C)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2C)c1.CCc1nccc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(OC)c4)cc23)n1.Cc1cc(-c2c[nH]c3ncc(-c4cncc(NC(=O)/C=C/CN(C)C)c4)cc23)ccn1.Cc1cc(-c2c[nH]c3ncc(-c4cncc(NC(=O)/C=C/CN(C)C)c4)cc23)ccn1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is ZECGLLWNAIMBOT-BGRLZJFQSA-N. The full InChI is InChI=1S/C26H28N6O2.C24H18F3N3O2.2C24H24N6O.C24H21N3O.C23H20N4O/c1-5-24-27-9-8-23(31-24)22-16-29-26-21(22)13-18(15-28-26)17-11-19(14-20(12-17)34-4)30-25(33)7-6-10-32(2)3;1-3-22(31)30-18-8-16(9-19(11-18)32-24(25,26)27)17-10-20-21(13-29-23(20)28-12-17)15-6-4-5-14(2)7-15;2*1-16-9-17(6-7-26-16)22-15-28-24-21(22)11-19(13-27-24)18-10-20(14-25-12-18)29-23(31)5-4-8-30(2)3;1-4-22(28)27-19-10-6-9-18(12-19)20-13-25-24-23(16(20)3)21(14-26-24)17-8-5-7-15(2)11-17;1-4-21(28)27-18-7-5-6-16(11-18)19-12-25-23-22(15(19)3)20(13-26-23)17-8-9-24-14(2)10-17/h6-9,11-16H,5,10H2,1-4H3,(H,28,29)(H,30,33);3-13H,1H2,2H3,(H,28,29)(H,30,31);2*4-7,9-15H,8H2,1-3H3,(H,27,28)(H,29,31);4-14H,1H2,2-3H3,(H,25,26)(H,27,28);4-13H,1H2,2-3H3,(H,25,26)(H,27,28)/b7-6+;;2*5-4+;;.

What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide?

(E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 2454.86 g/mol, XLogP of 29.32, 33 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 162094792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).