4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone

C181H188Cl2F3N45O14 — CID 159545691

IUPAC4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone
SMILESCc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4ccccc4)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4ccccc4)cc3c2)c1Cl.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4ccnc(C(=O)NCCN5CCN(C)CC5)c4)cc3c2)c1C.O=C(Cc1cnc2[nH]c(-c3ccccc3)cc2c1)c1n[nH]c(Cl)c1C(F)(F)F.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)N(CC)CC)c3)cc2c1)\C(C)=C(\C)N.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)NC(C)C)c3)cc2c1)\C(C)=C(\C)N.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)NCCC)c3)cc2c1)\C(C)=C(\C)N.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)NCCN4CCOCC4)c3)cc2c1)\C(C)=C(\C)N
InChIInChI=1S/C27H32N8O2.C26H31N7O3.C24H28N6O2.2C23H26N6O2.C20H18N4O.C19H12ClF3N4O.C19H15ClN4O/c1-17-18(2)32-33-25(17)24(36)13-19-12-21-15-22(31-26(21)30-16-19)20-4-5-28-23(14-20)27(37)29-6-7-35-10-8-34(3)9-11-35;1-16(17(2)27)24(28)23(34)12-18-11-20-14-21(32-25(20)31-15-18)19-3-4-29-22(13-19)26(35)30-5-6-33-7-9-36-10-8-33;1-5-30(6-2)24(32)20-11-17(7-8-27-20)19-12-18-9-16(13-28-23(18)29-19)10-21(31)22(26)14(3)15(4)25;1-12(2)28-23(31)19-9-16(5-6-26-19)18-10-17-7-15(11-27-22(17)29-18)8-20(30)21(25)13(3)14(4)24;1-4-6-27-23(31)19-10-16(5-7-26-19)18-11-17-8-15(12-28-22(17)29-18)9-20(30)21(25)13(2)14(3)24;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;20-17-15(19(21,22)23)16(26-27-17)14(28)7-10-6-12-8-13(25-18(12)24-9-10)11-4-2-1-3-5-11;1-11-17(20)18(24-23-11)16(25)8-12-7-14-9-15(22-19(14)21-10-12)13-5-3-2-4-6-13/h4-5,12,14-16H,6-11,13H2,1-3H3,(H,29,37)(H,30,31)(H,32,33);3-4,11,13-15,28H,5-10,12,27H2,1-2H3,(H,30,35)(H,31,32);7-9,11-13,26H,5-6,10,25H2,1-4H3,(H,28,29);5-7,9-12,25H,8,24H2,1-4H3,(H,27,29)(H,28,31);5,7-8,10-12,25H,4,6,9,24H2,1-3H3,(H,27,31)(H,28,29);3-8,10-11H,9H2,1-2H3,(H,21,22)(H,23,24);1-6,8-9H,7H2,(H,24,25)(H,26,27);2-7,9-10H,8H2,1H3,(H,21,22)(H,23,24)/b;17-16-,28-24+;15-14-,26-22+;2*14-13-,25-21+;;;
InChIKeyMETQWYGRXQRHNR-SNZWPTOKSA-N
MW3345.70 g/mol
LogP27.61
Rot. Bonds52

About 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone

4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone (PubChem CID 159545691) has the molecular formula C181H188Cl2F3N45O14 and a molecular weight of 3345.70 g/mol. Its IUPAC name is 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone
PubChem CID159545691
Molecular FormulaC181H188Cl2F3N45O14
Molecular Weight3345.70 g/mol
Exact Mass3342.47
IUPAC Name4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone
SMILESCc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4ccccc4)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4ccccc4)cc3c2)c1Cl.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4ccnc(C(=O)NCCN5CCN(C)CC5)c4)cc3c2)c1C.O=C(Cc1cnc2[nH]c(-c3ccccc3)cc2c1)c1n[nH]c(Cl)c1C(F)(F)F.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)N(CC)CC)c3)cc2c1)\C(C)=C(\C)N.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)NC(C)C)c3)cc2c1)\C(C)=C(\C)N.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)NCCC)c3)cc2c1)\C(C)=C(\C)N.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)NCCN4CCOCC4)c3)cc2c1)\C(C)=C(\C)N
InChIInChI=1S/C27H32N8O2.C26H31N7O3.C24H28N6O2.2C23H26N6O2.C20H18N4O.C19H12ClF3N4O.C19H15ClN4O/c1-17-18(2)32-33-25(17)24(36)13-19-12-21-15-22(31-26(21)30-16-19)20-4-5-28-23(14-20)27(37)29-6-7-35-10-8-34(3)9-11-35;1-16(17(2)27)24(28)23(34)12-18-11-20-14-21(32-25(20)31-15-18)19-3-4-29-22(13-19)26(35)30-5-6-33-7-9-36-10-8-33;1-5-30(6-2)24(32)20-11-17(7-8-27-20)19-12-18-9-16(13-28-23(18)29-19)10-21(31)22(26)14(3)15(4)25;1-12(2)28-23(31)19-9-16(5-6-26-19)18-10-17-7-15(11-27-22(17)29-18)8-20(30)21(25)13(3)14(4)24;1-4-6-27-23(31)19-10-16(5-7-26-19)18-11-17-8-15(12-28-22(17)29-18)9-20(30)21(25)13(2)14(3)24;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;20-17-15(19(21,22)23)16(26-27-17)14(28)7-10-6-12-8-13(25-18(12)24-9-10)11-4-2-1-3-5-11;1-11-17(20)18(24-23-11)16(25)8-12-7-14-9-15(22-19(14)21-10-12)13-5-3-2-4-6-13/h4-5,12,14-16H,6-11,13H2,1-3H3,(H,29,37)(H,30,31)(H,32,33);3-4,11,13-15,28H,5-10,12,27H2,1-2H3,(H,30,35)(H,31,32);7-9,11-13,26H,5-6,10,25H2,1-4H3,(H,28,29);5-7,9-12,25H,8,24H2,1-4H3,(H,27,29)(H,28,31);5,7-8,10-12,25H,4,6,9,24H2,1-3H3,(H,27,31)(H,28,29);3-8,10-11H,9H2,1-2H3,(H,21,22)(H,23,24);1-6,8-9H,7H2,(H,24,25)(H,26,27);2-7,9-10H,8H2,1H3,(H,21,22)(H,23,24)/b;17-16-,28-24+;15-14-,26-22+;2*14-13-,25-21+;;;
InChIKeyMETQWYGRXQRHNR-SNZWPTOKSA-N
XLogP27.61
TPSA900.31 Ų
H-Bond Donors24
H-Bond Acceptors42
Rotatable Bonds52
Heavy Atoms245
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003345.70
LogP ≤ 527.61
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone?
The IUPAC name of 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone (CID 159545691) is 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone.
What is the SMILES notation for 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone?
The canonical SMILES for 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone is Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4ccccc4)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4ccccc4)cc3c2)c1Cl.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4ccnc(C(=O)NCCN5CCN(C)CC5)c4)cc3c2)c1C.O=C(Cc1cnc2[nH]c(-c3ccccc3)cc2c1)c1n[nH]c(Cl)c1C(F)(F)F.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)N(CC)CC)c3)cc2c1)\C(C)=C(\C)N.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)NC(C)C)c3)cc2c1)\C(C)=C(\C)N.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)NCCC)c3)cc2c1)\C(C)=C(\C)N.[H]/N=C(C(=O)Cc1cnc2[nH]c(-c3ccnc(C(=O)NCCN4CCOCC4)c3)cc2c1)\C(C)=C(\C)N.
What is the InChIKey of 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone?
The InChIKey is METQWYGRXQRHNR-SNZWPTOKSA-N. The full InChI is InChI=1S/C27H32N8O2.C26H31N7O3.C24H28N6O2.2C23H26N6O2.C20H18N4O.C19H12ClF3N4O.C19H15ClN4O/c1-17-18(2)32-33-25(17)24(36)13-19-12-21-15-22(31-26(21)30-16-19)20-4-5-28-23(14-20)27(37)29-6-7-35-10-8-34(3)9-11-35;1-16(17(2)27)24(28)23(34)12-18-11-20-14-21(32-25(20)31-15-18)19-3-4-29-22(13-19)26(35)30-5-6-33-7-9-36-10-8-33;1-5-30(6-2)24(32)20-11-17(7-8-27-20)19-12-18-9-16(13-28-23(18)29-19)10-21(31)22(26)14(3)15(4)25;1-12(2)28-23(31)19-9-16(5-6-26-19)18-10-17-7-15(11-27-22(17)29-18)8-20(30)21(25)13(3)14(4)24;1-4-6-27-23(31)19-10-16(5-7-26-19)18-11-17-8-15(12-28-22(17)29-18)9-20(30)21(25)13(2)14(3)24;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;20-17-15(19(21,22)23)16(26-27-17)14(28)7-10-6-12-8-13(25-18(12)24-9-10)11-4-2-1-3-5-11;1-11-17(20)18(24-23-11)16(25)8-12-7-14-9-15(22-19(14)21-10-12)13-5-3-2-4-6-13/h4-5,12,14-16H,6-11,13H2,1-3H3,(H,29,37)(H,30,31)(H,32,33);3-4,11,13-15,28H,5-10,12,27H2,1-2H3,(H,30,35)(H,31,32);7-9,11-13,26H,5-6,10,25H2,1-4H3,(H,28,29);5-7,9-12,25H,8,24H2,1-4H3,(H,27,29)(H,28,31);5,7-8,10-12,25H,4,6,9,24H2,1-3H3,(H,27,31)(H,28,29);3-8,10-11H,9H2,1-2H3,(H,21,22)(H,23,24);1-6,8-9H,7H2,(H,24,25)(H,26,27);2-7,9-10H,8H2,1H3,(H,21,22)(H,23,24)/b;17-16-,28-24+;15-14-,26-22+;2*14-13-,25-21+;;;.
What are the key properties of 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone?
4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone has a molecular weight of 3345.70 g/mol, XLogP of 27.61, 52 rotatable bonds, 24 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-diethylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboxamide;4-[5-[(Z)-5-amino-3-imino-4-methyl-2-oxohex-4-enyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-propylpyridine-2-carboxamide;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-[5-chloro-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;4-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 159545691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).