(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C64H72N10O4S — CID 162113892

IUPAC(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC.C.C.CC(C)CCc1ccc(Cc2c[nH]c3ncccc23)cn1.COc1ccc(Cc2c[nH]c3nccc(-c4ccsc4)c23)cn1.Cn1nc(C(C)(C)C)cc1C(=O)c1c[nH]c2nccc(-c3cccc(/C=C/C(=O)O)c3)c12
InChIInChI=1S/C25H24N4O3.C18H15N3OS.C18H21N3.3CH4/c1-25(2,3)20-13-19(29(4)28-20)23(32)18-14-27-24-22(18)17(10-11-26-24)16-7-5-6-15(12-16)8-9-21(30)31;1-22-16-3-2-12(9-20-16)8-14-10-21-18-17(14)15(4-6-19-18)13-5-7-23-11-13;1-13(2)5-7-16-8-6-14(11-20-16)10-15-12-21-18-17(15)4-3-9-19-18;;;/h5-14H,1-4H3,(H,26,27)(H,30,31);2-7,9-11H,8H2,1H3,(H,19,21);3-4,6,8-9,11-13H,5,7,10H2,1-2H3,(H,19,21);3*1H4/b9-8+;;;;;
InChIKeyZGMXZAQUEXCOLK-IWLYPTDSSA-N
MW1077.41 g/mol
LogP14.92
Rot. Bonds14

About (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162113892) has the molecular formula C64H72N10O4S and a molecular weight of 1077.41 g/mol. Its IUPAC name is (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID162113892
Molecular FormulaC64H72N10O4S
Molecular Weight1077.41 g/mol
Exact Mass1076.55
IUPAC Name(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC.C.C.CC(C)CCc1ccc(Cc2c[nH]c3ncccc23)cn1.COc1ccc(Cc2c[nH]c3nccc(-c4ccsc4)c23)cn1.Cn1nc(C(C)(C)C)cc1C(=O)c1c[nH]c2nccc(-c3cccc(/C=C/C(=O)O)c3)c12
InChIInChI=1S/C25H24N4O3.C18H15N3OS.C18H21N3.3CH4/c1-25(2,3)20-13-19(29(4)28-20)23(32)18-14-27-24-22(18)17(10-11-26-24)16-7-5-6-15(12-16)8-9-21(30)31;1-22-16-3-2-12(9-20-16)8-14-10-21-18-17(14)15(4-6-19-18)13-5-7-23-11-13;1-13(2)5-7-16-8-6-14(11-20-16)10-15-12-21-18-17(15)4-3-9-19-18;;;/h5-14H,1-4H3,(H,26,27)(H,30,31);2-7,9-11H,8H2,1H3,(H,19,21);3-4,6,8-9,11-13H,5,7,10H2,1-2H3,(H,19,21);3*1H4/b9-8+;;;;;
InChIKeyZGMXZAQUEXCOLK-IWLYPTDSSA-N
XLogP14.92
TPSA193.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.41
LogP ≤ 514.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

Methyl 13-[3-[3-[3-methoxy-5-[[5-methoxycarbonyl-13-[3-(2-methylpiperidin-1-yl)propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]piperidin-1-yl]propylamino]-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 146360394
(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
CID 157492390
1-(furan-2-yl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(3-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyridazin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-4-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione;1-(1H-indol-3-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 158784626
tert-butyl N-[3-oxo-3-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methylamino]propyl]carbamate;4-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;4-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide;4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone;[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanol;1-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]ethanone;4-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine
CID 158930208
6-(Furan-3-yl)-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-6-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 159336359
(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 160466521
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 162287487

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 162113892) is (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is C.C.C.CC(C)CCc1ccc(Cc2c[nH]c3ncccc23)cn1.COc1ccc(Cc2c[nH]c3nccc(-c4ccsc4)c23)cn1.Cn1nc(C(C)(C)C)cc1C(=O)c1c[nH]c2nccc(-c3cccc(/C=C/C(=O)O)c3)c12.
What is the InChIKey of (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZGMXZAQUEXCOLK-IWLYPTDSSA-N. The full InChI is InChI=1S/C25H24N4O3.C18H15N3OS.C18H21N3.3CH4/c1-25(2,3)20-13-19(29(4)28-20)23(32)18-14-27-24-22(18)17(10-11-26-24)16-7-5-6-15(12-16)8-9-21(30)31;1-22-16-3-2-12(9-20-16)8-14-10-21-18-17(14)15(4-6-19-18)13-5-7-23-11-13;1-13(2)5-7-16-8-6-14(11-20-16)10-15-12-21-18-17(15)4-3-9-19-18;;;/h5-14H,1-4H3,(H,26,27)(H,30,31);2-7,9-11H,8H2,1H3,(H,19,21);3-4,6,8-9,11-13H,5,7,10H2,1-2H3,(H,19,21);3*1H4/b9-8+;;;;;.
What are the key properties of (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
(E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1077.41 g/mol, XLogP of 14.92, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid;methane;3-[(6-methoxy-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;3-[[6-(3-methylbutyl)-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162113892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).