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

C102H90N16O6S — CID 158766802

IUPAC4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;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.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)CC4CC4)cc3)cc12.OCC#Cc1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C26H21N5O2S.C23H25N3O.C19H15N3O.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;1-26(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;20-9-16-11-22-19-17(16)8-15(10-21-19)13-3-5-14(6-4-13)18(23)7-12-1-2-12;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);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);3-6,8,10-12H,1-2,7H2,(H,21,22);5-8,10-12,22H,9H2,1-2H3,(H,19,20);1-3,5-6,9-11,19H,8H2,(H,17,18)
InChIKeyIPJBDHMKKOQDOK-UHFFFAOYSA-N
MW1668.01 g/mol
LogP17.63
Rot. Bonds14

About 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol (PubChem CID 158766802) has the molecular formula C102H90N16O6S and a molecular weight of 1668.01 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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol
PubChem CID158766802
Molecular FormulaC102H90N16O6S
Molecular Weight1668.01 g/mol
Exact Mass1666.69
IUPAC Name4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;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.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)CC4CC4)cc3)cc12.OCC#Cc1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C26H21N5O2S.C23H25N3O.C19H15N3O.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;1-26(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;20-9-16-11-22-19-17(16)8-15(10-21-19)13-3-5-14(6-4-13)18(23)7-12-1-2-12;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);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);3-6,8,10-12H,1-2,7H2,(H,21,22);5-8,10-12,22H,9H2,1-2H3,(H,19,20);1-3,5-6,9-11,19H,8H2,(H,17,18)
InChIKeyIPJBDHMKKOQDOK-UHFFFAOYSA-N
XLogP17.63
TPSA306.63 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001668.01
LogP ≤ 517.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol (CID 158766802) is 4-[3-[2-[1-(benzenesulfonyl)pyrazol-4-yl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;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.N#Cc1c[nH]c2ncc(-c3ccc(C(=O)CC4CC4)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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol?
The InChIKey is IPJBDHMKKOQDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S.C23H25N3O.C19H15N3O.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;1-26(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;20-9-16-11-22-19-17(16)8-15(10-21-19)13-3-5-14(6-4-13)18(23)7-12-1-2-12;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);7-8,10-11,13-15,17,22,27H,3-6H2,1-2H3,(H,24,25);3-6,8,10-12H,1-2,7H2,(H,21,22);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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol has a molecular weight of 1668.01 g/mol, XLogP of 17.63, 14 rotatable bonds, 8 hydrogen bond donors, and 17 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;1-cyclopentyl-3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;5-[4-(2-cyclopropylacetyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;3-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-yn-1-ol;3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-yn-1-ol is sourced from PubChem (CID 158766802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).