(E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone

C116H126F2N22O12 — CID 158247868

About (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone

(E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone (PubChem CID 158247868) has the molecular formula C116H126F2N22O12 and a molecular weight of 2058.42 g/mol. Its IUPAC name is (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone
• PubChem CID: 158247868
• Molecular Formula: C116H126F2N22O12
• Molecular Weight: 2058.42 g/mol
• Exact Mass: 2056.99
• IUPAC Name: (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone
• SMILES: C/C=C/c1c[nH]c2ncc(N3CCN(C(=O)c4ccccc4)CC3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC(C)C)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(Cc3ccc(F)cc3F)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)C4CCCC4)CC3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)[C@@H](C)O)CC3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)[C@H](C)O)CC3)cc12
• InChI: InChI=1S/C21H26N4O2.C21H22N4O.C20H20N4O2.C18H14F2N2O.2C18H22N4O3/c1-15(26)6-7-17-13-22-20-19(17)12-18(14-23-20)24-8-10-25(11-9-24)21(27)16-4-2-3-5-16;1-2-6-17-14-22-20-19(17)13-18(15-23-20)24-9-11-25(12-10-24)21(26)16-7-4-3-5-8-16;1-12(2)24-20(26)18-7-6-14(9-21-18)16-8-17-15(5-4-13(3)25)10-22-19(17)23-11-16;1-11(23)2-3-14-10-22-18-16(14)7-12(9-21-18)6-13-4-5-15(19)8-17(13)20;2*1-12(23)3-4-14-10-19-17-16(14)9-15(11-20-17)21-5-7-22(8-6-21)18(25)13(2)24/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,22,23);2-8,13-15H,9-12H2,1H3,(H,22,23);4-12H,1-3H3,(H,22,23)(H,24,26);2-5,7-10H,6H2,1H3,(H,21,22);2*3-4,9-11,13,24H,5-8H2,1-2H3,(H,19,20)/b7-6+;6-2+;5-4+;3-2+;2*4-3+/t;;;;2*13-/m....10/s1
• InChIKey: GGIRRQJACYWLBC-SJFGWXTKSA-N
• XLogP: 16.35
• TPSA: 434.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.42
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone?

The IUPAC name of (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone (CID 158247868) is (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone?

The canonical SMILES for (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone is C/C=C/c1c[nH]c2ncc(N3CCN(C(=O)c4ccccc4)CC3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC(C)C)nc3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(Cc3ccc(F)cc3F)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)C4CCCC4)CC3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)[C@@H](C)O)CC3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)[C@H](C)O)CC3)cc12.

What is the InChIKey of (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone?

The InChIKey is GGIRRQJACYWLBC-SJFGWXTKSA-N. The full InChI is InChI=1S/C21H26N4O2.C21H22N4O.C20H20N4O2.C18H14F2N2O.2C18H22N4O3/c1-15(26)6-7-17-13-22-20-19(17)12-18(14-23-20)24-8-10-25(11-9-24)21(27)16-4-2-3-5-16;1-2-6-17-14-22-20-19(17)13-18(15-23-20)24-9-11-25(12-10-24)21(26)16-7-4-3-5-8-16;1-12(2)24-20(26)18-7-6-14(9-21-18)16-8-17-15(5-4-13(3)25)10-22-19(17)23-11-16;1-11(23)2-3-14-10-22-18-16(14)7-12(9-21-18)6-13-4-5-15(19)8-17(13)20;2*1-12(23)3-4-14-10-19-17-16(14)9-15(11-20-17)21-5-7-22(8-6-21)18(25)13(2)24/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,22,23);2-8,13-15H,9-12H2,1H3,(H,22,23);4-12H,1-3H3,(H,22,23)(H,24,26);2-5,7-10H,6H2,1H3,(H,21,22);2*3-4,9-11,13,24H,5-8H2,1-2H3,(H,19,20)/b7-6+;6-2+;5-4+;3-2+;2*4-3+/t;;;;2*13-/m....10/s1.

What are the key properties of (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone?

(E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone has a molecular weight of 2058.42 g/mol, XLogP of 16.35, 24 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[5-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[(2,4-difluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;5-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;phenyl-[4-[3-[(E)-prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 158247868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).