2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine

C120H101F12N13O5 — CID 158262551

IUPAC2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine
SMILESCCC(CC)CCCOc1ccc(CC(=O)c2ccc(C)c(C#Cc3cncc4cccnc34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cncc2c(N=C(N)N)cccc12.Cc1ccc(C(=O)Cc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.[H]/N=C(\N)Cc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIInChI=1S/C34H33F3N2O2.C32H27F3N2O.C27H20F3N5O.C27H21F3N4O/c1-4-24(5-2)8-7-17-41-32-15-11-25(18-30(32)34(35,36)37)19-31(40)27-12-10-23(3)26(20-27)13-14-29-22-38-21-28-9-6-16-39-33(28)29;1-22-8-10-25(18-24(22)12-13-27-20-36-19-26-6-2-3-7-29(26)27)31(38)17-23-9-11-28(21-37-14-4-5-15-37)30(16-23)32(33,34)35;1-16-5-6-18(25(36)13-21-12-20(9-10-34-21)27(28,29)30)11-17(16)7-8-19-14-33-15-23-22(19)3-2-4-24(23)35-26(31)32;1-16-2-5-21(13-19(16)6-4-18-10-22-8-9-33-26(22)34-15-18)24(35)12-17-3-7-20(14-25(31)32)23(11-17)27(28,29)30/h6,9-12,15-16,18,20-22,24H,4-5,7-8,17,19H2,1-3H3;2-3,6-11,16,18-20H,4-5,14-15,17,21H2,1H3;2-6,9-12,14-15H,13H2,1H3,(H4,31,32,35);2-3,5,7-11,13,15H,12,14H2,1H3,(H3,31,32)(H,33,34)
InChIKeyGIAUTTWAUPVJHR-UHFFFAOYSA-N
MW2033.19 g/mol
LogP25.24
Rot. Bonds24

About 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine

2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine (PubChem CID 158262551) has the molecular formula C120H101F12N13O5 and a molecular weight of 2033.19 g/mol. Its IUPAC name is 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine.

Molecular Properties

Compound Name2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine
PubChem CID158262551
Molecular FormulaC120H101F12N13O5
Molecular Weight2033.19 g/mol
Exact Mass2031.79
IUPAC Name2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine
SMILESCCC(CC)CCCOc1ccc(CC(=O)c2ccc(C)c(C#Cc3cncc4cccnc34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cncc2c(N=C(N)N)cccc12.Cc1ccc(C(=O)Cc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.[H]/N=C(\N)Cc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIInChI=1S/C34H33F3N2O2.C32H27F3N2O.C27H20F3N5O.C27H21F3N4O/c1-4-24(5-2)8-7-17-41-32-15-11-25(18-30(32)34(35,36)37)19-31(40)27-12-10-23(3)26(20-27)13-14-29-22-38-21-28-9-6-16-39-33(28)29;1-22-8-10-25(18-24(22)12-13-27-20-36-19-26-6-2-3-7-29(26)27)31(38)17-23-9-11-28(21-37-14-4-5-15-37)30(16-23)32(33,34)35;1-16-5-6-18(25(36)13-21-12-20(9-10-34-21)27(28,29)30)11-17(16)7-8-19-14-33-15-23-22(19)3-2-4-24(23)35-26(31)32;1-16-2-5-21(13-19(16)6-4-18-10-22-8-9-33-26(22)34-15-18)24(35)12-17-3-7-20(14-25(31)32)23(11-17)27(28,29)30/h6,9-12,15-16,18,20-22,24H,4-5,7-8,17,19H2,1-3H3;2-3,6-11,16,18-20H,4-5,14-15,17,21H2,1H3;2-6,9-12,14-15H,13H2,1H3,(H4,31,32,35);2-3,5,7-11,13,15H,12,14H2,1H3,(H3,31,32)(H,33,34)
InChIKeyGIAUTTWAUPVJHR-UHFFFAOYSA-N
XLogP25.24
TPSA288.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002033.19
LogP ≤ 525.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine with MolForge

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Related Compounds

4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide
CID 134551005
N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide
CID 134551064
2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(3-piperidin-4-ylpropyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
CID 139534473
2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
CID 139534519
1-butyl-3-(3-isoquinolin-7-yl-4-methylphenyl)urea;1-(3-isoquinolin-7-yl-4-methylphenyl)-3-[(2-methoxyphenyl)methyl]urea;N-(3-isoquinolin-7-yl-4-methylphenyl)-4-(trifluoromethyl)benzamide;N-[4-methyl-3-(7H-purin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 157504220
N-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]formamide;3-[6-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]benzamide;4-[6-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]benzamide;5-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-phenylpyridine-3-carboxamide;4-[6-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-3-pyridinyl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide
CID 158246335
6-tert-butyl-4-chloroquinoline;7-tert-butyl-4-chloroquinoline;tert-butyl 3-(2,2-dimethylpropyl)azetidine-1-carboxylate;6-tert-butylisoquinoline;4-tert-butyl-2-(2-methylpropyl)quinoline;2-tert-butylnaphthalene;2-tert-butyl-1,8-naphthyridine;2-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;5-tert-butyl-7H-pyrrolo[2,3-d]pyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butyl-1H-quinolin-4-one;7-tert-butyl-1H-quinolin-4-one;1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene
CID 158636432
4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-methoxyphenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one;4-[[3-[4-(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one
CID 158855511
2-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone;2-[3-[[4-(4-methylphenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide;4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]benzamide;2-[3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone
CID 159106898
6-tert-butyl-4-chloroquinoline;7-tert-butyl-4-chloroquinoline;6-tert-butylisoquinoline;4-tert-butyl-2-(2-methylpropyl)quinoline;2-tert-butyl-1,8-naphthyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butyl-1H-quinolin-4-one;7-tert-butyl-1H-quinolin-4-one;[(2R)-3,3-dimethylbutan-2-yl]benzene;3,3-dimethyl-2-phenyl-2-(trifluoromethyl)butan-1-ol;1-[3-(2,2-dimethylpropyl)azetidin-1-yl]ethanone;2,2-dimethylpropylbenzene;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;1-(2,2-dimethylpropyl)-2-(trifluoromethoxy)benzene
CID 159344306
3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;5-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide
CID 160611710
3-[2-[8-(diaminomethylideneamino)isoquinolin-4-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]benzamide;3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[[2-(methylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 160692815

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine?
The IUPAC name of 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine (CID 158262551) is 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine.
What is the SMILES notation for 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine?
The canonical SMILES for 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine is CCC(CC)CCCOc1ccc(CC(=O)c2ccc(C)c(C#Cc3cncc4cccnc34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cncc2c(N=C(N)N)cccc12.Cc1ccc(C(=O)Cc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12.[H]/N=C(\N)Cc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine?
The InChIKey is GIAUTTWAUPVJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2O2.C32H27F3N2O.C27H20F3N5O.C27H21F3N4O/c1-4-24(5-2)8-7-17-41-32-15-11-25(18-30(32)34(35,36)37)19-31(40)27-12-10-23(3)26(20-27)13-14-29-22-38-21-28-9-6-16-39-33(28)29;1-22-8-10-25(18-24(22)12-13-27-20-36-19-26-6-2-3-7-29(26)27)31(38)17-23-9-11-28(21-37-14-4-5-15-37)30(16-23)32(33,34)35;1-16-5-6-18(25(36)13-21-12-20(9-10-34-21)27(28,29)30)11-17(16)7-8-19-14-33-15-23-22(19)3-2-4-24(23)35-26(31)32;1-16-2-5-21(13-19(16)6-4-18-10-22-8-9-33-26(22)34-15-18)24(35)12-17-3-7-20(14-25(31)32)23(11-17)27(28,29)30/h6,9-12,15-16,18,20-22,24H,4-5,7-8,17,19H2,1-3H3;2-3,6-11,16,18-20H,4-5,14-15,17,21H2,1H3;2-6,9-12,14-15H,13H2,1H3,(H4,31,32,35);2-3,5,7-11,13,15H,12,14H2,1H3,(H3,31,32)(H,33,34).
What are the key properties of 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine?
2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine has a molecular weight of 2033.19 g/mol, XLogP of 25.24, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylhexoxy)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]ethanone;1-[3-(2-isoquinolin-4-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[2-[4-methyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]ethanimidamide;2-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]guanidine is sourced from PubChem (CID 158262551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).