(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide

C129H119F9N28O7 — CID 159746752

IUPAC(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc5c4C=CC5)c3c2)cc(C(F)(F)F)c1.CN(C)C/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc5c4ccn5C)c3c2)cc(C(F)(F)F)c1.CN(C)C/C=C/C(=O)Nc1cncc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)c1.COc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(C(F)(F)F)c4)cc23)ccn1.COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIInChI=1S/C28H25F3N6O.C28H24F3N5O.C26H24F3N5O2.C25H25N5O2.C22H21N7O/c1-36(2)9-4-5-25(38)35-20-12-17(11-19(14-20)28(29,30)31)18-13-23-24(16-34-26(23)33-15-18)21-6-8-32-27-22(21)7-10-37(27)3;1-36(2)10-4-7-26(37)35-20-12-17(11-19(14-20)28(29,30)31)18-13-23-24(16-34-27(23)33-15-18)21-8-9-32-25-6-3-5-22(21)25;1-34(2)8-4-5-23(35)33-20-10-17(9-19(13-20)26(27,28)29)18-11-21-22(15-32-25(21)31-14-18)16-6-7-30-24(12-16)36-3;1-30(2)10-4-5-24(31)29-20-11-18(12-21(14-20)32-3)19-13-22-23(16-28-25(22)27-15-19)17-6-8-26-9-7-17;1-29(2)7-3-4-21(30)28-17-8-15(10-24-12-17)16-9-18-19(13-26-22(18)25-11-16)20-5-6-23-14-27-20/h4-8,10-16H,9H2,1-3H3,(H,33,34)(H,35,38);3-5,7-9,11-16H,6,10H2,1-2H3,(H,33,34)(H,35,37);4-7,9-15H,8H2,1-3H3,(H,31,32)(H,33,35);4-9,11-16H,10H2,1-3H3,(H,27,28)(H,29,31);3-6,8-14H,7H2,1-2H3,(H,25,26)(H,28,30)/b5-4+;7-4+;2*5-4+;4-3+
InChIKeyNDDCXLSZQBISMB-NZBHYQCZSA-N
MW2344.54 g/mol
LogP24.67
Rot. Bonds32

About (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide

(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide (PubChem CID 159746752) has the molecular formula C129H119F9N28O7 and a molecular weight of 2344.54 g/mol. Its IUPAC name is (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide
PubChem CID159746752
Molecular FormulaC129H119F9N28O7
Molecular Weight2344.54 g/mol
Exact Mass2342.97
IUPAC Name(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc5c4C=CC5)c3c2)cc(C(F)(F)F)c1.CN(C)C/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc5c4ccn5C)c3c2)cc(C(F)(F)F)c1.CN(C)C/C=C/C(=O)Nc1cncc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)c1.COc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(C(F)(F)F)c4)cc23)ccn1.COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIInChI=1S/C28H25F3N6O.C28H24F3N5O.C26H24F3N5O2.C25H25N5O2.C22H21N7O/c1-36(2)9-4-5-25(38)35-20-12-17(11-19(14-20)28(29,30)31)18-13-23-24(16-34-26(23)33-15-18)21-6-8-32-27-22(21)7-10-37(27)3;1-36(2)10-4-7-26(37)35-20-12-17(11-19(14-20)28(29,30)31)18-13-23-24(16-34-27(23)33-15-18)21-8-9-32-25-6-3-5-22(21)25;1-34(2)8-4-5-23(35)33-20-10-17(9-19(13-20)26(27,28)29)18-11-21-22(15-32-25(21)31-14-18)16-6-7-30-24(12-16)36-3;1-30(2)10-4-5-24(31)29-20-11-18(12-21(14-20)32-3)19-13-22-23(16-28-25(22)27-15-19)17-6-8-26-9-7-17;1-29(2)7-3-4-21(30)28-17-8-15(10-24-12-17)16-9-18-19(13-26-22(18)25-11-16)20-5-6-23-14-27-20/h4-8,10-16H,9H2,1-3H3,(H,33,34)(H,35,38);3-5,7-9,11-16H,6,10H2,1-2H3,(H,33,34)(H,35,37);4-7,9-15H,8H2,1-3H3,(H,31,32)(H,33,35);4-9,11-16H,10H2,1-3H3,(H,27,28)(H,29,31);3-6,8-14H,7H2,1-2H3,(H,25,26)(H,28,30)/b5-4+;7-4+;2*5-4+;4-3+
InChIKeyNDDCXLSZQBISMB-NZBHYQCZSA-N
XLogP24.67
TPSA418.72 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002344.54
LogP ≤ 524.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide with MolForge

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Related Compounds

2-[3-(Fluoromethoxy)phenyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidine;7-(4-fluoropiperidin-1-yl)-2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrimidine;7-(4-fluoropiperidin-1-yl)-2-[3-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
CID 118975974
N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309921
N-[3-[[5-(1,5-dimethylpyrazol-4-yl)-3-[5-fluoro-2,4-dimethyl-3-(prop-2-enoylamino)phenyl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156833854
1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide
CID 157158980
2-[4-(4,5-diphenyl-3H-pyrrol-2-yl)phenyl]-4,5-diphenyl-1H-imidazole;N-[[4-[[(5-fluoro-2-pyridinyl)amino]methyl]phenyl]methyl]pyrimidin-2-amine;N-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)acetyl]benzamide;N-[[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine;3-(trifluoromethyl)-N-[[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]aniline
CID 157342048
N-(3-bromophenyl)-4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;N-[3-(difluoromethoxy)phenyl]-4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;N-[3-(dimethylamino)phenyl]-4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;N-(3-methoxyphenyl)-4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;2-[4-methyl-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 157508959
CID 157523316
CID 157523316
1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
CID 157534516
1-[3-[7-(4-Amino-5-fluoropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5-difluorohexan-2-one;5,5-difluoro-1-[3-propan-2-yloxy-5-(7-pyrimidin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]hexan-2-one;1-[3-[7-(5,6-dimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(2,6-dimethylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea
CID 157538439
N-[3-[difluoro-[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide
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N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)indole-5-carboxamide;3-[6-[5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpropanamide;2-[5-methoxy-3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)indol-1-yl]-1-morpholin-4-ylethanone;2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone
CID 157855391

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide (CID 159746752) is (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc5c4C=CC5)c3c2)cc(C(F)(F)F)c1.CN(C)C/C=C/C(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc5c4ccn5C)c3c2)cc(C(F)(F)F)c1.CN(C)C/C=C/C(=O)Nc1cncc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)c1.COc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(C(F)(F)F)c4)cc23)ccn1.COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1.
What is the InChIKey of (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide?
The InChIKey is NDDCXLSZQBISMB-NZBHYQCZSA-N. The full InChI is InChI=1S/C28H25F3N6O.C28H24F3N5O.C26H24F3N5O2.C25H25N5O2.C22H21N7O/c1-36(2)9-4-5-25(38)35-20-12-17(11-19(14-20)28(29,30)31)18-13-23-24(16-34-26(23)33-15-18)21-6-8-32-27-22(21)7-10-37(27)3;1-36(2)10-4-7-26(37)35-20-12-17(11-19(14-20)28(29,30)31)18-13-23-24(16-34-27(23)33-15-18)21-8-9-32-25-6-3-5-22(21)25;1-34(2)8-4-5-23(35)33-20-10-17(9-19(13-20)26(27,28)29)18-11-21-22(15-32-25(21)31-14-18)16-6-7-30-24(12-16)36-3;1-30(2)10-4-5-24(31)29-20-11-18(12-21(14-20)32-3)19-13-22-23(16-28-25(22)27-15-19)17-6-8-26-9-7-17;1-29(2)7-3-4-21(30)28-17-8-15(10-24-12-17)16-9-18-19(13-26-22(18)25-11-16)20-5-6-23-14-27-20/h4-8,10-16H,9H2,1-3H3,(H,33,34)(H,35,38);3-5,7-9,11-16H,6,10H2,1-2H3,(H,33,34)(H,35,37);4-7,9-15H,8H2,1-3H3,(H,31,32)(H,33,35);4-9,11-16H,10H2,1-3H3,(H,27,28)(H,29,31);3-6,8-14H,7H2,1-2H3,(H,25,26)(H,28,30)/b5-4+;7-4+;2*5-4+;4-3+.
What are the key properties of (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide?
(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide has a molecular weight of 2344.54 g/mol, XLogP of 24.67, 32 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide is sourced from PubChem (CID 159746752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).