(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide

C189H177F7N30O17S — CID 157352824

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide
SMILESCc1c(CNC(=O)/C=C/c2ccc(N)nc2)sc(-c2ccc(-c3ccc(C(=O)N4CCC(C)(F)CC4)cc3)cc2-c2ccc(F)cc2)c1C.Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2)ccc1-c1nnc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2F)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)C3)cc2)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)C3)cc2F)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1
InChIInChI=1S/C40H38F2N4O2S.C30H27F2N5O3.2C30H28FN5O3.C30H29N5O3.C29H27FN6O3/c1-25-26(2)38(49-35(25)24-45-37(47)17-5-27-4-16-36(43)44-23-27)33-15-12-31(22-34(33)29-10-13-32(41)14-11-29)28-6-8-30(9-7-28)39(48)46-20-18-40(3,42)19-21-46;1-18-11-20(24-8-6-21(12-25(24)31)29(39)37-16-30(2,32)17-37)5-7-23(18)28-36-15-22(40-28)14-35-27(38)10-4-19-3-9-26(33)34-13-19;1-19-13-23(21-5-7-22(8-6-21)29(38)36-17-30(2,31)18-36)9-10-25(19)28-35-16-24(39-28)15-34-27(37)12-4-20-3-11-26(32)33-14-20;1-18-16-36(17-18)30(38)22-6-8-25(26(31)12-22)21-5-7-24(19(2)11-21)29-35-15-23(39-29)14-34-28(37)10-4-20-3-9-27(32)33-13-20;1-19-17-35(18-19)30(37)23-7-5-22(6-8-23)24-9-10-26(20(2)13-24)29-34-16-25(38-29)15-33-28(36)12-4-21-3-11-27(31)32-14-21;1-18-13-22(20-5-7-21(8-6-20)28(38)36-16-29(2,30)17-36)9-10-23(18)27-35-34-26(39-27)15-33-25(37)12-4-19-3-11-24(31)32-14-19/h4-17,22-23H,18-21,24H2,1-3H3,(H2,43,44)(H,45,47);3-13,15H,14,16-17H2,1-2H3,(H2,33,34)(H,35,38);3-14,16H,15,17-18H2,1-2H3,(H2,32,33)(H,34,37);3-13,15,18H,14,16-17H2,1-2H3,(H2,32,33)(H,34,37);3-14,16,19H,15,17-18H2,1-2H3,(H2,31,32)(H,33,36);3-14H,15-17H2,1-2H3,(H2,31,32)(H,33,37)/b17-5+;10-4+;12-4+;10-4+;2*12-4+
InChIKeyBHSSMBVYLQVPNL-LCWZNILOSA-N
MW3305.74 g/mol
LogP32.30
Rot. Bonds43

About (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide (PubChem CID 157352824) has the molecular formula C189H177F7N30O17S and a molecular weight of 3305.74 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide
PubChem CID157352824
Molecular FormulaC189H177F7N30O17S
Molecular Weight3305.74 g/mol
Exact Mass3303.35
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide
SMILESCc1c(CNC(=O)/C=C/c2ccc(N)nc2)sc(-c2ccc(-c3ccc(C(=O)N4CCC(C)(F)CC4)cc3)cc2-c2ccc(F)cc2)c1C.Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2)ccc1-c1nnc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2F)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)C3)cc2)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)C3)cc2F)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1
InChIInChI=1S/C40H38F2N4O2S.C30H27F2N5O3.2C30H28FN5O3.C30H29N5O3.C29H27FN6O3/c1-25-26(2)38(49-35(25)24-45-37(47)17-5-27-4-16-36(43)44-23-27)33-15-12-31(22-34(33)29-10-13-32(41)14-11-29)28-6-8-30(9-7-28)39(48)46-20-18-40(3,42)19-21-46;1-18-11-20(24-8-6-21(12-25(24)31)29(39)37-16-30(2,32)17-37)5-7-23(18)28-36-15-22(40-28)14-35-27(38)10-4-19-3-9-26(33)34-13-19;1-19-13-23(21-5-7-22(8-6-21)29(38)36-17-30(2,31)18-36)9-10-25(19)28-35-16-24(39-28)15-34-27(37)12-4-20-3-11-26(32)33-14-20;1-18-16-36(17-18)30(38)22-6-8-25(26(31)12-22)21-5-7-24(19(2)11-21)29-35-15-23(39-29)14-34-28(37)10-4-20-3-9-27(32)33-13-20;1-19-17-35(18-19)30(37)23-7-5-22(6-8-23)24-9-10-26(20(2)13-24)29-34-16-25(38-29)15-33-28(36)12-4-21-3-11-27(31)32-14-21;1-18-13-22(20-5-7-21(8-6-20)28(38)36-16-29(2,30)17-36)9-10-23(18)27-35-34-26(39-27)15-33-25(37)12-4-19-3-11-24(31)32-14-19/h4-17,22-23H,18-21,24H2,1-3H3,(H2,43,44)(H,45,47);3-13,15H,14,16-17H2,1-2H3,(H2,33,34)(H,35,38);3-14,16H,15,17-18H2,1-2H3,(H2,32,33)(H,34,37);3-13,15,18H,14,16-17H2,1-2H3,(H2,32,33)(H,34,37);3-14,16,19H,15,17-18H2,1-2H3,(H2,31,32)(H,33,36);3-14H,15-17H2,1-2H3,(H2,31,32)(H,33,37)/b17-5+;10-4+;12-4+;10-4+;2*12-4+
InChIKeyBHSSMBVYLQVPNL-LCWZNILOSA-N
XLogP32.30
TPSA672.96 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds43
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003305.74
LogP ≤ 532.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(3S,4S)-3-fluoro-4-(1,1,1,3,3-pentadeuteriobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(3R,4R)-3-fluoro-4-(propan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(3R,4S)-3-fluoro-4-(propan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-[2-fluoropropyl(trideuteriomethyl)amino]piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-1-[4-(1,1,1,3,3-pentadeuteriobutan-2-ylamino)cyclohexyl]ethanone
CID 157362403
1-[4-(dimethylamino)piperidin-1-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)cyclohexyl]-2-[8-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(3S,4S)-3-fluoro-4-(propan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-[2-fluoropropyl(methyl)amino]piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
CID 157840406
CID 157853447
CID 157853447
1-[4-[cyclobutyl(methyl)amino]cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(dimethylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-(4-ethylpiperidin-1-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(3S,4S)-3-fluoro-4-(propan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-[2-fluoropropyl(methyl)amino]cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-[2-fluoropropyl(methyl)amino]piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
CID 159043925
(E)-3-(6-amino-3-pyridinyl)-N-[[3,4-dimethyl-5-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]thiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[2-[1-(3-fluoroazetidin-1-yl)ethenyl]cyclopropyl]-2-methylphenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]furan-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-1-methylpyrrol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[2-(4-fluorophenyl)-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[3-methyl-5-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]thiophen-2-yl]methyl]prop-2-enamide
CID 159289522

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide (CID 157352824) is (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide is Cc1c(CNC(=O)/C=C/c2ccc(N)nc2)sc(-c2ccc(-c3ccc(C(=O)N4CCC(C)(F)CC4)cc3)cc2-c2ccc(F)cc2)c1C.Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2)ccc1-c1nnc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cc2F)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)C3)cc2)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1.Cc1cc(-c2ccc(C(=O)N3CC(C)C3)cc2F)ccc1-c1ncc(CNC(=O)/C=C/c2ccc(N)nc2)o1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide?
The InChIKey is BHSSMBVYLQVPNL-LCWZNILOSA-N. The full InChI is InChI=1S/C40H38F2N4O2S.C30H27F2N5O3.2C30H28FN5O3.C30H29N5O3.C29H27FN6O3/c1-25-26(2)38(49-35(25)24-45-37(47)17-5-27-4-16-36(43)44-23-27)33-15-12-31(22-34(33)29-10-13-32(41)14-11-29)28-6-8-30(9-7-28)39(48)46-20-18-40(3,42)19-21-46;1-18-11-20(24-8-6-21(12-25(24)31)29(39)37-16-30(2,32)17-37)5-7-23(18)28-36-15-22(40-28)14-35-27(38)10-4-19-3-9-26(33)34-13-19;1-19-13-23(21-5-7-22(8-6-21)29(38)36-17-30(2,31)18-36)9-10-25(19)28-35-16-24(39-28)15-34-27(37)12-4-20-3-11-26(32)33-14-20;1-18-16-36(17-18)30(38)22-6-8-25(26(31)12-22)21-5-7-24(19(2)11-21)29-35-15-23(39-29)14-34-28(37)10-4-20-3-9-27(32)33-13-20;1-19-17-35(18-19)30(37)23-7-5-22(6-8-23)24-9-10-26(20(2)13-24)29-34-16-25(38-29)15-33-28(36)12-4-21-3-11-27(31)32-14-21;1-18-13-22(20-5-7-21(8-6-20)28(38)36-16-29(2,30)17-36)9-10-23(18)27-35-34-26(39-27)15-33-25(37)12-4-19-3-11-24(31)32-14-19/h4-17,22-23H,18-21,24H2,1-3H3,(H2,43,44)(H,45,47);3-13,15H,14,16-17H2,1-2H3,(H2,33,34)(H,35,38);3-14,16H,15,17-18H2,1-2H3,(H2,32,33)(H,34,37);3-13,15,18H,14,16-17H2,1-2H3,(H2,32,33)(H,34,37);3-14,16,19H,15,17-18H2,1-2H3,(H2,31,32)(H,33,36);3-14H,15-17H2,1-2H3,(H2,31,32)(H,33,37)/b17-5+;10-4+;12-4+;10-4+;2*12-4+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide has a molecular weight of 3305.74 g/mol, XLogP of 32.30, 43 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[2-fluoro-4-(3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2-methylphenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)phenyl]-3,4-dimethylthiophen-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[2-[2-methyl-4-[4-(3-methylazetidine-1-carbonyl)phenyl]phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 157352824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).