tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide

C128H129F3N26O8 — CID 162257393

About tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide

tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 162257393) has the molecular formula C128H129F3N26O8 and a molecular weight of 2216.61 g/mol. Its IUPAC name is tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

• Compound Name: tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
• PubChem CID: 162257393
• Molecular Formula: C128H129F3N26O8
• Molecular Weight: 2216.61 g/mol
• Exact Mass: 2215.04
• IUPAC Name: tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
• SMILES: COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)c1.COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)c1.COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)c1.Cc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(C(F)(F)F)c4)cc23)ccn1.Cc1cc(-c2c[nH]c3ncc(-c4cncc(NC(=O)/C=C/CN(C)C)c4)cc23)ccn1
• InChI: InChI=1S/C26H24F3N5O.3C26H27N5O2.C24H24N6O/c1-16-9-17(6-7-30-16)23-15-32-25-22(23)12-19(14-31-25)18-10-20(26(27,28)29)13-21(11-18)33-24(35)5-4-8-34(2)3;3*1-17-10-18(7-8-27-17)24-16-29-26-23(24)13-20(15-28-26)19-11-21(14-22(12-19)33-4)30-25(32)6-5-9-31(2)3;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/h4-7,9-15H,8H2,1-3H3,(H,31,32)(H,33,35);3*5-8,10-16H,9H2,1-4H3,(H,28,29)(H,30,32);4-7,9-15H,8H2,1-3H3,(H,27,28)(H,29,31)/b5-4+;3*6-5+;5-4+
• InChIKey: ZYTUNSIJMHXNSX-OSBRBPPFSA-N
• XLogP: 23.72
• TPSA: 410.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2216.61
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	10
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 tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide?

The IUPAC name of tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide (CID 162257393) is tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide.

What is the SMILES notation for tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide?

The canonical SMILES for tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide is COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)c1.COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)c1.COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)c1.Cc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(C(F)(F)F)c4)cc23)ccn1.Cc1cc(-c2c[nH]c3ncc(-c4cncc(NC(=O)/C=C/CN(C)C)c4)cc23)ccn1.

What is the InChIKey of tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide?

The InChIKey is ZYTUNSIJMHXNSX-OSBRBPPFSA-N. The full InChI is InChI=1S/C26H24F3N5O.3C26H27N5O2.C24H24N6O/c1-16-9-17(6-7-30-16)23-15-32-25-22(23)12-19(14-31-25)18-10-20(26(27,28)29)13-21(11-18)33-24(35)5-4-8-34(2)3;3*1-17-10-18(7-8-27-17)24-16-29-26-23(24)13-20(15-28-26)19-11-21(14-22(12-19)33-4)30-25(32)6-5-9-31(2)3;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/h4-7,9-15H,8H2,1-3H3,(H,31,32)(H,33,35);3*5-8,10-16H,9H2,1-4H3,(H,28,29)(H,30,32);4-7,9-15H,8H2,1-3H3,(H,27,28)(H,29,31)/b5-4+;3*6-5+;5-4+.

What are the key properties of tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide?

tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 2216.61 g/mol, XLogP of 23.72, 33 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 162257393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).