4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol

C125H109N19O8S — CID 157452834

IUPAC4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol
SMILESCN(C)c1ccc(-c2cnc3[nH]cc(C#CC(O)C4CCCC4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#CCO)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#Cc4cnn(S(=O)(=O)c5ccccc5)c4)c3c2)cc1.COc1ccc(COCC#Cc2c[nH]c3ncc(-c4ccccc4)cc23)cc1.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.OCC#Cc1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C26H21N5O2S.C24H20N2O2.C23H25N3O.C18H14N4O.C18H17N3O.C16H12N2O/c1-30(2)23-12-10-20(11-13-23)22-14-25-21(16-27-26(25)28-17-22)9-8-19-15-29-31(18-19)34(32,33)24-6-4-3-5-7-24;1-27-22-11-9-18(10-12-22)17-28-13-5-8-20-15-25-24-23(20)14-21(16-26-24)19-6-3-2-4-7-19;1-26(2)20-10-7-16(8-11-20)19-13-21-18(14-24-23(21)25-15-19)9-12-22(27)17-5-3-4-6-17;19-8-14-10-21-17-16(14)7-13(9-20-17)11-1-3-12(4-2-11)18(23)22-15-5-6-15;1-21(2)16-7-5-13(6-8-16)15-10-17-14(4-3-9-22)11-19-18(17)20-12-15;19-8-4-7-13-10-17-16-15(13)9-14(11-18-16)12-5-2-1-3-6-12/h3-7,10-18H,1-2H3,(H,27,28);2-4,6-7,9-12,14-16H,13,17H2,1H3,(H,25,26);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);1-4,7,9-10,15H,5-6H2,(H,20,21)(H,22,23);5-8,10-12,22H,9H2,1-2H3,(H,19,20);1-3,5-6,9-11,19H,8H2,(H,17,18)
InChIKeyBSZOQPJZAIUWRH-UHFFFAOYSA-N
MW2037.44 g/mol
LogP21.34
Rot. Bonds18

About 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol

4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol (PubChem CID 157452834) has the molecular formula C125H109N19O8S and a molecular weight of 2037.44 g/mol. Its IUPAC name is 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol
PubChem CID157452834
Molecular FormulaC125H109N19O8S
Molecular Weight2037.44 g/mol
Exact Mass2035.84
IUPAC Name4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol
SMILESCN(C)c1ccc(-c2cnc3[nH]cc(C#CC(O)C4CCCC4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#CCO)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#Cc4cnn(S(=O)(=O)c5ccccc5)c4)c3c2)cc1.COc1ccc(COCC#Cc2c[nH]c3ncc(-c4ccccc4)cc23)cc1.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.OCC#Cc1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C26H21N5O2S.C24H20N2O2.C23H25N3O.C18H14N4O.C18H17N3O.C16H12N2O/c1-30(2)23-12-10-20(11-13-23)22-14-25-21(16-27-26(25)28-17-22)9-8-19-15-29-31(18-19)34(32,33)24-6-4-3-5-7-24;1-27-22-11-9-18(10-12-22)17-28-13-5-8-20-15-25-24-23(20)14-21(16-26-24)19-6-3-2-4-7-19;1-26(2)20-10-7-16(8-11-20)19-13-21-18(14-24-23(21)25-15-19)9-12-22(27)17-5-3-4-6-17;19-8-14-10-21-17-16(14)7-13(9-20-17)11-1-3-12(4-2-11)18(23)22-15-5-6-15;1-21(2)16-7-5-13(6-8-16)15-10-17-14(4-3-9-22)11-19-18(17)20-12-15;19-8-4-7-13-10-17-16-15(13)9-14(11-18-16)12-5-2-1-3-6-12/h3-7,10-18H,1-2H3,(H,27,28);2-4,6-7,9-12,14-16H,13,17H2,1H3,(H,25,26);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);1-4,7,9-10,15H,5-6H2,(H,20,21)(H,22,23);5-8,10-12,22H,9H2,1-2H3,(H,19,20);1-3,5-6,9-11,19H,8H2,(H,17,18)
InChIKeyBSZOQPJZAIUWRH-UHFFFAOYSA-N
XLogP21.34
TPSA365.80 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002037.44
LogP ≤ 521.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?
The IUPAC name of 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol (CID 157452834) is 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol.
What is the SMILES notation for 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?
The canonical SMILES for 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol is CN(C)c1ccc(-c2cnc3[nH]cc(C#CC(O)C4CCCC4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#CCO)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(C#Cc4cnn(S(=O)(=O)c5ccccc5)c4)c3c2)cc1.COc1ccc(COCC#Cc2c[nH]c3ncc(-c4ccccc4)cc23)cc1.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)NC4CC4)cc3)cc12.OCC#Cc1c[nH]c2ncc(-c3ccccc3)cc12.
What is the InChIKey of 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?
The InChIKey is BSZOQPJZAIUWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S.C24H20N2O2.C23H25N3O.C18H14N4O.C18H17N3O.C16H12N2O/c1-30(2)23-12-10-20(11-13-23)22-14-25-21(16-27-26(25)28-17-22)9-8-19-15-29-31(18-19)34(32,33)24-6-4-3-5-7-24;1-27-22-11-9-18(10-12-22)17-28-13-5-8-20-15-25-24-23(20)14-21(16-26-24)19-6-3-2-4-7-19;1-26(2)20-10-7-16(8-11-20)19-13-21-18(14-24-23(21)25-15-19)9-12-22(27)17-5-3-4-6-17;19-8-14-10-21-17-16(14)7-13(9-20-17)11-1-3-12(4-2-11)18(23)22-15-5-6-15;1-21(2)16-7-5-13(6-8-16)15-10-17-14(4-3-9-22)11-19-18(17)20-12-15;19-8-4-7-13-10-17-16-15(13)9-14(11-18-16)12-5-2-1-3-6-12/h3-7,10-18H,1-2H3,(H,27,28);2-4,6-7,9-12,14-16H,13,17H2,1H3,(H,25,26);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);1-4,7,9-10,15H,5-6H2,(H,20,21)(H,22,23);5-8,10-12,22H,9H2,1-2H3,(H,19,20);1-3,5-6,9-11,19H,8H2,(H,17,18).
What are the key properties of 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?
4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol has a molecular weight of 2037.44 g/mol, XLogP of 21.34, 18 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-cyclopropylbenzamide;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-[3-[(4-methoxyphenyl)methoxy]prop-1-ynyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol is sourced from PubChem (CID 157452834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).