(E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one

C126H123F2N19O13 — CID 161465503

About (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one

(E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one (PubChem CID 161465503) has the molecular formula C126H123F2N19O13 and a molecular weight of 2149.49 g/mol. Its IUPAC name is (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one.

Molecular Properties

• Compound Name: (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one
• PubChem CID: 161465503
• Molecular Formula: C126H123F2N19O13
• Molecular Weight: 2149.49 g/mol
• Exact Mass: 2147.95
• IUPAC Name: (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one
• SMILES: CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(=O)n(CC(C)C)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(=O)n(CC4CC4)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)C4CCN(C)CC4)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(OCC4CC4)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)cc12.CON(C)C(=O)c1ccc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)cc1
• InChI: InChI=1S/C24H25N3O2.C22H20F2N4O2.C20H19N3O3.2C20H19N3O2.C20H21N3O2/c1-16(28)3-4-20-14-25-24-22(20)13-21(15-26-24)17-5-7-18(8-6-17)23(29)19-9-11-27(2)12-10-19;1-14(29)2-3-15-12-25-21-19(15)11-17(13-26-21)27-6-8-28(9-7-27)22(30)18-5-4-16(23)10-20(18)24;1-13(24)4-5-16-11-21-19-18(16)10-17(12-22-19)14-6-8-15(9-7-14)20(25)23(2)26-3;1-13(24)2-5-16-10-22-20-18(16)8-17(11-23-20)15-6-7-19(21-9-15)25-12-14-3-4-14;1-13(24)2-5-15-9-21-20-18(15)8-17(10-22-20)16-6-7-19(25)23(12-16)11-14-3-4-14;1-13(2)11-23-12-16(6-7-19(23)25)17-8-18-15(5-4-14(3)24)9-21-20(18)22-10-17/h3-8,13-15,19H,9-12H2,1-2H3,(H,25,26);2-5,10-13H,6-9H2,1H3,(H,25,26);4-12H,1-3H3,(H,21,22);2,5-11,14H,3-4,12H2,1H3,(H,22,23);2,5-10,12,14H,3-4,11H2,1H3,(H,21,22);4-10,12-13H,11H2,1-3H3,(H,21,22)/b4-3+;3-2+;5-4+;2*5-2+;5-4+
• InChIKey: WCJIJFRBQNGANS-USMKSIDHSA-N
• XLogP: 22.30
• TPSA: 414.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2149.49
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one?

The IUPAC name of (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one (CID 161465503) is (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one.

What is the SMILES notation for (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one?

The canonical SMILES for (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one is CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(=O)n(CC(C)C)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(=O)n(CC4CC4)c3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)C4CCN(C)CC4)cc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(OCC4CC4)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)cc12.CON(C)C(=O)c1ccc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)cc1.

What is the InChIKey of (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one?

The InChIKey is WCJIJFRBQNGANS-USMKSIDHSA-N. The full InChI is InChI=1S/C24H25N3O2.C22H20F2N4O2.C20H19N3O3.2C20H19N3O2.C20H21N3O2/c1-16(28)3-4-20-14-25-24-22(20)13-21(15-26-24)17-5-7-18(8-6-17)23(29)19-9-11-27(2)12-10-19;1-14(29)2-3-15-12-25-21-19(15)11-17(13-26-21)27-6-8-28(9-7-27)22(30)18-5-4-16(23)10-20(18)24;1-13(24)4-5-16-11-21-19-18(16)10-17(12-22-19)14-6-8-15(9-7-14)20(25)23(2)26-3;1-13(24)2-5-16-10-22-20-18(16)8-17(11-23-20)15-6-7-19(21-9-15)25-12-14-3-4-14;1-13(24)2-5-15-9-21-20-18(15)8-17(10-22-20)16-6-7-19(25)23(12-16)11-14-3-4-14;1-13(2)11-23-12-16(6-7-19(23)25)17-8-18-15(5-4-14(3)24)9-21-20(18)22-10-17/h3-8,13-15,19H,9-12H2,1-2H3,(H,25,26);2-5,10-13H,6-9H2,1H3,(H,25,26);4-12H,1-3H3,(H,21,22);2,5-11,14H,3-4,12H2,1H3,(H,22,23);2,5-10,12,14H,3-4,11H2,1H3,(H,21,22);4-10,12-13H,11H2,1-3H3,(H,21,22)/b4-3+;3-2+;5-4+;2*5-2+;5-4+.

What are the key properties of (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one?

(E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one has a molecular weight of 2149.49 g/mol, XLogP of 22.30, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(cyclopropylmethyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one;(E)-4-[5-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;N-methoxy-N-methyl-4-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide;(E)-4-[5-[4-(1-methylpiperidine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;1-(2-methylpropyl)-5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-2-one is sourced from PubChem (CID 161465503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).