acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)

C176H156BBrCl5F12N13O17P4Pd — CID 158850805

IUPACacetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)
SMILESCC(=O)O.COc1cccc(F)c1-c1c(Cl)cc(C(=O)O)c(N)c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)[nH]cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(Cl)ncnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@H](C)C[C@H](C)C3)ncnc2c1F.COc1cccc(F)c1-c1ccc(C(=O)O)c(N)c1F.COc1cccc(F)c1B(O)O.C[C@@H]1CNC[C@H](C)C1.Nc1c(C(=O)O)ccc(Br)c1F.[H]/N=C/N.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H22ClF2N3O.4C18H15P.C15H8Cl2F2N2O.C15H9ClF2N2O2.C14H10ClF2NO3.C14H11F2NO3.C7H8BFO3.C7H5BrFNO2.C7H15N.C2H4O2.CH4N2.Pd/c1-12-7-13(2)10-28(9-12)22-14-8-15(23)18(20(25)21(14)26-11-27-22)19-16(24)5-4-6-17(19)29-3;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22-10-4-2-3-9(18)12(10)11-8(16)5-7-14(13(11)19)20-6-21-15(7)17;1-22-10-4-2-3-9(17)12(10)11-8(16)5-7-14(13(11)18)19-6-20-15(7)21;1-21-9-4-2-3-8(16)11(9)10-7(15)5-6(14(19)20)13(18)12(10)17;1-20-10-4-2-3-9(15)11(10)7-5-6-8(14(18)19)13(17)12(7)16;1-12-6-4-2-3-5(9)7(6)8(10)11;8-4-2-1-3(7(11)12)6(10)5(4)9;1-6-3-7(2)5-8-4-6;1-2(3)4;2-1-3;/h4-6,8,11-13H,7,9-10H2,1-3H3;4*1-15H;2-6H,1H3;2-6H,1H3,(H,19,20,21);2-5H,18H2,1H3,(H,19,20);2-6H,17H2,1H3,(H,18,19);2-4,10-11H,1H3;1-2H,10H2,(H,11,12);6-8H,3-5H2,1-2H3;1H3,(H,3,4);1H,(H3,2,3);/t12-,13+;;;;;;;;;;;6-,7+;;;
InChIKeyHMUSZHOIQCSTME-HMVLXFBOSA-N
MW3451.53 g/mol
LogP36.69
Rot. Bonds28

About acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)

acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) (PubChem CID 158850805) has the molecular formula C176H156BBrCl5F12N13O17P4Pd and a molecular weight of 3451.53 g/mol. Its IUPAC name is acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Nameacetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)
PubChem CID158850805
Molecular FormulaC176H156BBrCl5F12N13O17P4Pd
Molecular Weight3451.53 g/mol
Exact Mass3445.73
IUPAC Nameacetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)
SMILESCC(=O)O.COc1cccc(F)c1-c1c(Cl)cc(C(=O)O)c(N)c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)[nH]cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(Cl)ncnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@H](C)C[C@H](C)C3)ncnc2c1F.COc1cccc(F)c1-c1ccc(C(=O)O)c(N)c1F.COc1cccc(F)c1B(O)O.C[C@@H]1CNC[C@H](C)C1.Nc1c(C(=O)O)ccc(Br)c1F.[H]/N=C/N.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H22ClF2N3O.4C18H15P.C15H8Cl2F2N2O.C15H9ClF2N2O2.C14H10ClF2NO3.C14H11F2NO3.C7H8BFO3.C7H5BrFNO2.C7H15N.C2H4O2.CH4N2.Pd/c1-12-7-13(2)10-28(9-12)22-14-8-15(23)18(20(25)21(14)26-11-27-22)19-16(24)5-4-6-17(19)29-3;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22-10-4-2-3-9(18)12(10)11-8(16)5-7-14(13(11)19)20-6-21-15(7)17;1-22-10-4-2-3-9(17)12(10)11-8(16)5-7-14(13(11)18)19-6-20-15(7)21;1-21-9-4-2-3-8(16)11(9)10-7(15)5-6(14(19)20)13(18)12(10)17;1-20-10-4-2-3-9(15)11(10)7-5-6-8(14(18)19)13(17)12(7)16;1-12-6-4-2-3-5(9)7(6)8(10)11;8-4-2-1-3(7(11)12)6(10)5(4)9;1-6-3-7(2)5-8-4-6;1-2(3)4;2-1-3;/h4-6,8,11-13H,7,9-10H2,1-3H3;4*1-15H;2-6H,1H3;2-6H,1H3,(H,19,20,21);2-5H,18H2,1H3,(H,19,20);2-6H,17H2,1H3,(H,18,19);2-4,10-11H,1H3;1-2H,10H2,(H,11,12);6-8H,3-5H2,1-2H3;1H3,(H,3,4);1H,(H3,2,3);/t12-,13+;;;;;;;;;;;6-,7+;;;
InChIKeyHMUSZHOIQCSTME-HMVLXFBOSA-N
XLogP36.69
TPSA485.55 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003451.53
LogP ≤ 536.69
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide
CID 158233152
7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane
CID 159075189
acetic acid;7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane
CID 159716704
disodium;acetic acid;7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one;deuterioethane;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydride;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;oxido formate;palladium;prop-2-enoyl chloride;tribromoborane;tetrakis(triphenylphosphane)
CID 161229779
7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydroperoxyethene;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane
CID 167658236
2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1H-quinazoline-2,4-dione;(2-fluoro-6-methoxyphenyl)boronic acid;palladium;phosphoryl trichloride;piperidine;2,4,6-trichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;tetrakis(triphenylphosphane);urea
CID 157134545
acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methane;methanimidamide;prop-2-enoic acid;thionyl dichloride
CID 157138744
2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-(6-chloro-8-fluoroquinazolin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one;4,6-dichloro-8-fluoroquinazoline;phosphoryl trichloride
CID 157724140
2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (3S)-4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1H-quinazoline-2,4-dione;N,N-dimethylazetidin-3-amine;(2-fluoro-6-methoxyphenyl)boronic acid;palladium;phosphoryl trichloride;propan-2-ol;2,4,6-trichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;tetrakis(triphenylphosphane);urea
CID 157771516
acetic acid;6-amino-4-bromo-3-chloro-2-fluorobenzoic acid;7-bromo-6-chloro-5-fluoro-3H-quinazolin-4-one;tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-5-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;prop-2-enoyl chloride;tribromoborane
CID 157808853
2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine
CID 158222120
2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl (3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1H-quinazoline-2,4-dione;N,N-dimethylazetidin-3-amine;(2-fluoro-6-methoxyphenyl)boronic acid;palladium;phosphoryl trichloride;propan-2-ol;2,4,6-trichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;tetrakis(triphenylphosphane);urea
CID 158451735

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) (CID 158850805) is acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) is CC(=O)O.COc1cccc(F)c1-c1c(Cl)cc(C(=O)O)c(N)c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)[nH]cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(Cl)ncnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@H](C)C[C@H](C)C3)ncnc2c1F.COc1cccc(F)c1-c1ccc(C(=O)O)c(N)c1F.COc1cccc(F)c1B(O)O.C[C@@H]1CNC[C@H](C)C1.Nc1c(C(=O)O)ccc(Br)c1F.[H]/N=C/N.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)?
The InChIKey is HMUSZHOIQCSTME-HMVLXFBOSA-N. The full InChI is InChI=1S/C22H22ClF2N3O.4C18H15P.C15H8Cl2F2N2O.C15H9ClF2N2O2.C14H10ClF2NO3.C14H11F2NO3.C7H8BFO3.C7H5BrFNO2.C7H15N.C2H4O2.CH4N2.Pd/c1-12-7-13(2)10-28(9-12)22-14-8-15(23)18(20(25)21(14)26-11-27-22)19-16(24)5-4-6-17(19)29-3;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22-10-4-2-3-9(18)12(10)11-8(16)5-7-14(13(11)19)20-6-21-15(7)17;1-22-10-4-2-3-9(17)12(10)11-8(16)5-7-14(13(11)18)19-6-20-15(7)21;1-21-9-4-2-3-8(16)11(9)10-7(15)5-6(14(19)20)13(18)12(10)17;1-20-10-4-2-3-9(15)11(10)7-5-6-8(14(18)19)13(17)12(7)16;1-12-6-4-2-3-5(9)7(6)8(10)11;8-4-2-1-3(7(11)12)6(10)5(4)9;1-6-3-7(2)5-8-4-6;1-2(3)4;2-1-3;/h4-6,8,11-13H,7,9-10H2,1-3H3;4*1-15H;2-6H,1H3;2-6H,1H3,(H,19,20,21);2-5H,18H2,1H3,(H,19,20);2-6H,17H2,1H3,(H,18,19);2-4,10-11H,1H3;1-2H,10H2,(H,11,12);6-8H,3-5H2,1-2H3;1H3,(H,3,4);1H,(H3,2,3);/t12-,13+;;;;;;;;;;;6-,7+;;;.
What are the key properties of acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane)?
acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3451.53 g/mol, XLogP of 36.69, 28 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-4-bromo-3-fluorobenzoic acid;2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;2-amino-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;4,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;(3S,5R)-3,5-dimethylpiperidine;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158850805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).