N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one

C86H88N16O7 — CID 157168125

IUPACN-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC(C)C)cn3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC4CCN(C)CC4)cn3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CC(CC(=O)c4ccccc4)C3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(c4ccccc4)CC3)cc12
InChIInChI=1S/C23H25N5O2.C22H21N3O2.C21H22N4O.C20H20N4O2/c1-15(29)3-4-16-12-25-22-20(16)11-18(14-26-22)21-6-5-17(13-24-21)23(30)27-19-7-9-28(2)10-8-19;1-15(26)7-8-18-11-23-22-20(18)10-19(12-24-22)25-13-16(14-25)9-21(27)17-5-3-2-4-6-17;1-16(26)7-8-17-14-22-21-20(17)13-19(15-23-21)25-11-9-24(10-12-25)18-5-3-2-4-6-18;1-12(2)24-20(26)15-6-7-18(21-10-15)16-8-17-14(5-4-13(3)25)9-22-19(17)23-11-16/h3-6,11-14,19H,7-10H2,1-2H3,(H,25,26)(H,27,30);2-8,10-12,16H,9,13-14H2,1H3,(H,23,24);2-8,13-15H,9-12H2,1H3,(H,22,23);4-12H,1-3H3,(H,22,23)(H,24,26)/b4-3+;2*8-7+;5-4+
InChIKeyANDPAFMDIOFIAI-PUDZANTLSA-N
MW1457.75 g/mol
LogP13.78
Rot. Bonds20

About N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one

N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one (PubChem CID 157168125) has the molecular formula C86H88N16O7 and a molecular weight of 1457.75 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
PubChem CID157168125
Molecular FormulaC86H88N16O7
Molecular Weight1457.75 g/mol
Exact Mass1456.70
IUPAC NameN-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC(C)C)cn3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC4CCN(C)CC4)cn3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CC(CC(=O)c4ccccc4)C3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(c4ccccc4)CC3)cc12
InChIInChI=1S/C23H25N5O2.C22H21N3O2.C21H22N4O.C20H20N4O2/c1-15(29)3-4-16-12-25-22-20(16)11-18(14-26-22)21-6-5-17(13-24-21)23(30)27-19-7-9-28(2)10-8-19;1-15(26)7-8-18-11-23-22-20(18)10-19(12-24-22)25-13-16(14-25)9-21(27)17-5-3-2-4-6-17;1-16(26)7-8-17-14-22-21-20(17)13-19(15-23-21)25-11-9-24(10-12-25)18-5-3-2-4-6-18;1-12(2)24-20(26)15-6-7-18(21-10-15)16-8-17-14(5-4-13(3)25)9-22-19(17)23-11-16/h3-6,11-14,19H,7-10H2,1-2H3,(H,25,26)(H,27,30);2-8,10-12,16H,9,13-14H2,1H3,(H,23,24);2-8,13-15H,9-12H2,1H3,(H,22,23);4-12H,1-3H3,(H,22,23)(H,24,26)/b4-3+;2*8-7+;5-4+
InChIKeyANDPAFMDIOFIAI-PUDZANTLSA-N
XLogP13.78
TPSA297.01 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001457.75
LogP ≤ 513.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one with MolForge

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Related Compounds

(3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 167399082
(3R)-N-[3-[5-[4-[4-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 156010313
(3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 156020708
5-[6-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 162518856
N-[5-[(1-benzylpiperidin-4-yl)carbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 164621283
2-(3H-benzimidazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683605
2-(2-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683641
2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683657
2-(4-phenyl-1H-pyrrol-2-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683662
2-(5-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683666
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)acetamide
CID 90683684
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-5-carboxamide
CID 90683851

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The IUPAC name of N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one (CID 157168125) is N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one is CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC(C)C)cn3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(C(=O)NC4CCN(C)CC4)cn3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CC(CC(=O)c4ccccc4)C3)cc12.CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(c4ccccc4)CC3)cc12.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The InChIKey is ANDPAFMDIOFIAI-PUDZANTLSA-N. The full InChI is InChI=1S/C23H25N5O2.C22H21N3O2.C21H22N4O.C20H20N4O2/c1-15(29)3-4-16-12-25-22-20(16)11-18(14-26-22)21-6-5-17(13-24-21)23(30)27-19-7-9-28(2)10-8-19;1-15(26)7-8-18-11-23-22-20(18)10-19(12-24-22)25-13-16(14-25)9-21(27)17-5-3-2-4-6-17;1-16(26)7-8-17-14-22-21-20(17)13-19(15-23-21)25-11-9-24(10-12-25)18-5-3-2-4-6-18;1-12(2)24-20(26)15-6-7-18(21-10-15)16-8-17-14(5-4-13(3)25)9-22-19(17)23-11-16/h3-6,11-14,19H,7-10H2,1-2H3,(H,25,26)(H,27,30);2-8,10-12,16H,9,13-14H2,1H3,(H,23,24);2-8,13-15H,9-12H2,1H3,(H,22,23);4-12H,1-3H3,(H,22,23)(H,24,26)/b4-3+;2*8-7+;5-4+.
What are the key properties of N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one has a molecular weight of 1457.75 g/mol, XLogP of 13.78, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide;6-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-3-carboxamide;(E)-4-[5-(3-phenacylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one;(E)-4-[5-(4-phenylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one is sourced from PubChem (CID 157168125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).