2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone

C148H141F4N33O10 — CID 162163398

IUPAC2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
SMILESC#Cc1cncc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)c1.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cccc5c4OC(F)(F)C5)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(C4=CC(C)(C)CC(C)(C)C4)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(C4=CCCCC4)cc3c2)c1C.Cc1[nH]nc(C(=O)Nc2cnc3c(c2)cc2c4cnccc4c(=O)[nH]n23)c1C.Cc1ccc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)c(OC(F)F)c1.Cc1ccc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)cn1
InChIInChI=1S/C24H30N4O.C22H18F2N4O2.C22H20F2N4O2.C21H17N5O.C20H19N5O.C20H22N4O.C19H15N7O2/c1-14-15(2)27-28-21(14)20(29)8-16-7-17-9-19(26-22(17)25-12-16)18-10-23(3,4)13-24(5,6)11-18;1-11-12(2)27-28-19(11)18(29)7-13-6-15-8-17(26-21(15)25-10-13)16-5-3-4-14-9-22(23,24)30-20(14)16;1-11-4-5-16(19(6-11)30-22(23)24)17-9-15-7-14(10-25-21(15)26-17)8-18(29)20-12(2)13(3)27-28-20;1-4-14-5-17(11-22-9-14)18-8-16-6-15(10-23-21(16)24-18)7-19(27)20-12(2)13(3)25-26-20;1-11-4-5-15(10-21-11)17-8-16-6-14(9-22-20(16)23-17)7-18(26)19-12(2)13(3)24-25-19;1-12-13(2)23-24-19(12)18(25)9-14-8-16-10-17(22-20(16)21-11-14)15-6-4-3-5-7-15;1-9-10(2)23-24-16(9)19(28)22-12-5-11-6-15-14-8-20-4-3-13(14)18(27)25-26(15)17(11)21-7-12/h7,9-10,12H,8,11,13H2,1-6H3,(H,25,26)(H,27,28);3-6,8,10H,7,9H2,1-2H3,(H,25,26)(H,27,28);4-7,9-10,22H,8H2,1-3H3,(H,25,26)(H,27,28);1,5-6,8-11H,7H2,2-3H3,(H,23,24)(H,25,26);4-6,8-10H,7H2,1-3H3,(H,22,23)(H,24,25);6,8,10-11H,3-5,7,9H2,1-2H3,(H,21,22)(H,23,24);3-8H,1-2H3,(H,22,28)(H,23,24)(H,25,27)
InChIKeyZMUJFVJRDHZHNI-UHFFFAOYSA-N
MW2617.97 g/mol
LogP28.66
Rot. Bonds28

About 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone

2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone (PubChem CID 162163398) has the molecular formula C148H141F4N33O10 and a molecular weight of 2617.97 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
PubChem CID162163398
Molecular FormulaC148H141F4N33O10
Molecular Weight2617.97 g/mol
Exact Mass2616.15
IUPAC Name2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
SMILESC#Cc1cncc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)c1.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cccc5c4OC(F)(F)C5)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(C4=CC(C)(C)CC(C)(C)C4)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(C4=CCCCC4)cc3c2)c1C.Cc1[nH]nc(C(=O)Nc2cnc3c(c2)cc2c4cnccc4c(=O)[nH]n23)c1C.Cc1ccc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)c(OC(F)F)c1.Cc1ccc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)cn1
InChIInChI=1S/C24H30N4O.C22H18F2N4O2.C22H20F2N4O2.C21H17N5O.C20H19N5O.C20H22N4O.C19H15N7O2/c1-14-15(2)27-28-21(14)20(29)8-16-7-17-9-19(26-22(17)25-12-16)18-10-23(3,4)13-24(5,6)11-18;1-11-12(2)27-28-19(11)18(29)7-13-6-15-8-17(26-21(15)25-10-13)16-5-3-4-14-9-22(23,24)30-20(14)16;1-11-4-5-16(19(6-11)30-22(23)24)17-9-15-7-14(10-25-21(15)26-17)8-18(29)20-12(2)13(3)27-28-20;1-4-14-5-17(11-22-9-14)18-8-16-6-15(10-23-21(16)24-18)7-19(27)20-12(2)13(3)25-26-20;1-11-4-5-15(10-21-11)17-8-16-6-14(9-22-20(16)23-17)7-18(26)19-12(2)13(3)24-25-19;1-12-13(2)23-24-19(12)18(25)9-14-8-16-10-17(22-20(16)21-11-14)15-6-4-3-5-7-15;1-9-10(2)23-24-16(9)19(28)22-12-5-11-6-15-14-8-20-4-3-13(14)18(27)25-26(15)17(11)21-7-12/h7,9-10,12H,8,11,13H2,1-6H3,(H,25,26)(H,27,28);3-6,8,10H,7,9H2,1-2H3,(H,25,26)(H,27,28);4-7,9-10,22H,8H2,1-3H3,(H,25,26)(H,27,28);1,5-6,8-11H,7H2,2-3H3,(H,23,24)(H,25,26);4-6,8-10H,7H2,1-3H3,(H,22,23)(H,24,25);6,8,10-11H,3-5,7,9H2,1-2H3,(H,21,22)(H,23,24);3-8H,1-2H3,(H,22,28)(H,23,24)(H,25,27)
InChIKeyZMUJFVJRDHZHNI-UHFFFAOYSA-N
XLogP28.66
TPSA611.65 Ų
H-Bond Donors15
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms195
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002617.97
LogP ≤ 528.66
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?
The IUPAC name of 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone (CID 162163398) is 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone is C#Cc1cncc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)c1.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cccc5c4OC(F)(F)C5)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(C4=CC(C)(C)CC(C)(C)C4)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(C4=CCCCC4)cc3c2)c1C.Cc1[nH]nc(C(=O)Nc2cnc3c(c2)cc2c4cnccc4c(=O)[nH]n23)c1C.Cc1ccc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)c(OC(F)F)c1.Cc1ccc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)cn1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?
The InChIKey is ZMUJFVJRDHZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O.C22H18F2N4O2.C22H20F2N4O2.C21H17N5O.C20H19N5O.C20H22N4O.C19H15N7O2/c1-14-15(2)27-28-21(14)20(29)8-16-7-17-9-19(26-22(17)25-12-16)18-10-23(3,4)13-24(5,6)11-18;1-11-12(2)27-28-19(11)18(29)7-13-6-15-8-17(26-21(15)25-10-13)16-5-3-4-14-9-22(23,24)30-20(14)16;1-11-4-5-16(19(6-11)30-22(23)24)17-9-15-7-14(10-25-21(15)26-17)8-18(29)20-12(2)13(3)27-28-20;1-4-14-5-17(11-22-9-14)18-8-16-6-15(10-23-21(16)24-18)7-19(27)20-12(2)13(3)25-26-20;1-11-4-5-15(10-21-11)17-8-16-6-14(9-22-20(16)23-17)7-18(26)19-12(2)13(3)24-25-19;1-12-13(2)23-24-19(12)18(25)9-14-8-16-10-17(22-20(16)21-11-14)15-6-4-3-5-7-15;1-9-10(2)23-24-16(9)19(28)22-12-5-11-6-15-14-8-20-4-3-13(14)18(27)25-26(15)17(11)21-7-12/h7,9-10,12H,8,11,13H2,1-6H3,(H,25,26)(H,27,28);3-6,8,10H,7,9H2,1-2H3,(H,25,26)(H,27,28);4-7,9-10,22H,8H2,1-3H3,(H,25,26)(H,27,28);1,5-6,8-11H,7H2,2-3H3,(H,23,24)(H,25,26);4-6,8-10H,7H2,1-3H3,(H,22,23)(H,24,25);6,8,10-11H,3-5,7,9H2,1-2H3,(H,21,22)(H,23,24);3-8H,1-2H3,(H,22,28)(H,23,24)(H,25,27).
What are the key properties of 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?
2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone has a molecular weight of 2617.97 g/mol, XLogP of 28.66, 28 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2,2-difluoro-3H-1-benzofuran-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-[2-(difluoromethoxy)-4-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;4,5-dimethyl-N-(8-oxo-4,9,10,12-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-14-yl)-1H-pyrazole-3-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethynyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 162163398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).