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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

C119H107F3N22O6 — CID 160565797

About 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 160565797) has the molecular formula C119H107F3N22O6 and a molecular weight of 1998.31 g/mol. Its IUPAC name is 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 160565797
• Molecular Formula: C119H107F3N22O6
• Molecular Weight: 1998.31 g/mol
• Exact Mass: 1996.87
• IUPAC Name: 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)N(C)c1cc(OC)cc(-c2cnc3[nH]cc(-c4cccc(C)c4)c3c2)c1.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cccc(C)c4)c3c2)cc(C(F)(F)F)c1.C=CC(=O)Nc1cncc(-c2cnc3[nH]cc(-c4cccc(C)c4)c3c2)c1.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/C25H23N3O2.C24H18F3N3O.2C24H24N6O.C22H18N4O/c1-5-24(29)28(3)20-10-18(11-21(13-20)30-4)19-12-22-23(15-27-25(22)26-14-19)17-8-6-7-16(2)9-17;1-3-22(31)30-19-9-16(8-18(11-19)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;1-3-21(27)26-18-8-16(10-23-12-18)17-9-19-20(13-25-22(19)24-11-17)15-6-4-5-14(2)7-15/h5-15H,1H2,2-4H3,(H,26,27);3-13H,1H2,2H3,(H,28,29)(H,30,31);2*4-7,9-15H,8H2,1-3H3,(H,27,28)(H,29,31);3-13H,1H2,2H3,(H,24,25)(H,26,27)/b;;2*5-4+
• InChIKey: QZXBMAWVUKXIKS-PZPGDYCOSA-N
• XLogP: 24.54
• TPSA: 360.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.31
LogP ≤ 5	24.54
H-Bond Donors ≤ 5	9
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 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 160565797) is 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)N(C)c1cc(OC)cc(-c2cnc3[nH]cc(-c4cccc(C)c4)c3c2)c1.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cccc(C)c4)c3c2)cc(C(F)(F)F)c1.C=CC(=O)Nc1cncc(-c2cnc3[nH]cc(-c4cccc(C)c4)c3c2)c1.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 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is QZXBMAWVUKXIKS-PZPGDYCOSA-N. The full InChI is InChI=1S/C25H23N3O2.C24H18F3N3O.2C24H24N6O.C22H18N4O/c1-5-24(29)28(3)20-10-18(11-21(13-20)30-4)19-12-22-23(15-27-25(22)26-14-19)17-8-6-7-16(2)9-17;1-3-22(31)30-19-9-16(8-18(11-19)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;1-3-21(27)26-18-8-16(10-23-12-18)17-9-19-20(13-25-22(19)24-11-17)15-6-4-5-14(2)7-15/h5-15H,1H2,2-4H3,(H,26,27);3-13H,1H2,2H3,(H,28,29)(H,30,31);2*4-7,9-15H,8H2,1-3H3,(H,27,28)(H,29,31);3-13H,1H2,2H3,(H,24,25)(H,26,27)/b;;2*5-4+;.

What are the key properties of 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 1998.31 g/mol, XLogP of 24.54, 25 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 160565797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).