tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C115H96F12N14O9 — CID 160919345

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCCN(CC)CCCOc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4ccccn34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Cc2ccc(C#N)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccn12
InChIInChI=1S/C33H32F3N5O5.C32H32F3N3O2.C26H16F3N3O.C24H16F3N3O/c1-20-10-11-22(28(42)39-26-18-23(14-15-37-26)33(34,35)36)17-21(20)12-13-24-19-38-27-25(9-8-16-40(24)27)41(29(43)45-31(2,3)4)30(44)46-32(5,6)7;1-4-37(5-2)16-8-18-40-30-15-11-24(19-28(30)32(33,34)35)20-29(39)26-12-10-23(3)25(21-26)13-14-27-22-36-31-9-6-7-17-38(27)31;1-17-5-7-20(14-19(17)9-10-22-16-31-25-4-2-3-11-32(22)25)24(33)13-18-6-8-21(15-30)23(12-18)26(27,28)29;1-16-5-6-18(22(31)14-20-13-19(9-10-28-20)24(25,26)27)12-17(16)7-8-21-15-29-23-4-2-3-11-30(21)23/h8-11,14-19H,1-7H3,(H,37,39,42);6-7,9-12,15,17,19,21-22H,4-5,8,16,18,20H2,1-3H3;2-8,11-12,14,16H,13H2,1H3;2-6,9-13,15H,14H2,1H3
InChIKeySRVBTTFVAVLDPF-UHFFFAOYSA-N
MW2046.10 g/mol
LogP24.22
Rot. Bonds19

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 160919345) has the molecular formula C115H96F12N14O9 and a molecular weight of 2046.10 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID160919345
Molecular FormulaC115H96F12N14O9
Molecular Weight2046.10 g/mol
Exact Mass2044.73
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCCN(CC)CCCOc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4ccccn34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Cc2ccc(C#N)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccn12
InChIInChI=1S/C33H32F3N5O5.C32H32F3N3O2.C26H16F3N3O.C24H16F3N3O/c1-20-10-11-22(28(42)39-26-18-23(14-15-37-26)33(34,35)36)17-21(20)12-13-24-19-38-27-25(9-8-16-40(24)27)41(29(43)45-31(2,3)4)30(44)46-32(5,6)7;1-4-37(5-2)16-8-18-40-30-15-11-24(19-28(30)32(33,34)35)20-29(39)26-12-10-23(3)25(21-26)13-14-27-22-36-31-9-6-7-17-38(27)31;1-17-5-7-20(14-19(17)9-10-22-16-31-25-4-2-3-11-32(22)25)24(33)13-18-6-8-21(15-30)23(12-18)26(27,28)29;1-16-5-6-18(22(31)14-20-13-19(9-10-28-20)24(25,26)27)12-17(16)7-8-21-15-29-23-4-2-3-11-30(21)23/h8-11,14-19H,1-7H3,(H,37,39,42);6-7,9-12,15,17,19,21-22H,4-5,8,16,18,20H2,1-3H3;2-8,11-12,14,16H,13H2,1H3;2-6,9-13,15H,14H2,1H3
InChIKeySRVBTTFVAVLDPF-UHFFFAOYSA-N
XLogP24.22
TPSA267.39 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002046.10
LogP ≤ 524.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

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
4-[8-amino-3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[8-amino-3-[(8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;1,2-dimethylcyclobutane
CID 145113953
2-[4-[3-(diethylamino)propoxy]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-(4-methyl-2-pyridinyl)ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;4-methyl-3-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 157123825
N-[4-(1,1-difluoroethoxy)phenyl]-5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methylpyridine-3-carboxamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-[4-ethynyl-3-(trifluoromethyl)phenyl]-2-methylpyridine-3-carboxamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide;5-[3-(2-fluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 157322814
Methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 157353277
5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-fluoro-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 157357735
2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157572711
6-[2-(2-Ethoxyphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(2-fluoro-3,4-dimethylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(2-phenylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(4-propan-2-yloxyphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 157933949
5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
CID 158962804
2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 159405610
2-(2-acetylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-dihydroinden-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159968382
3-[2-[1,4-dimethyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-[1-(2-fluoro-6-methylphenyl)ethenyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-4-(trifluoromethyl)-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-methoxy-5-[2-[1-methyl-4-(trifluoromethyl)-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
CID 160172787

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 160919345) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone is CCN(CC)CCCOc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4ccccn34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Cc2ccc(C#N)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccn12.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is SRVBTTFVAVLDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O5.C32H32F3N3O2.C26H16F3N3O.C24H16F3N3O/c1-20-10-11-22(28(42)39-26-18-23(14-15-37-26)33(34,35)36)17-21(20)12-13-24-19-38-27-25(9-8-16-40(24)27)41(29(43)45-31(2,3)4)30(44)46-32(5,6)7;1-4-37(5-2)16-8-18-40-30-15-11-24(19-28(30)32(33,34)35)20-29(39)26-12-10-23(3)25(21-26)13-14-27-22-36-31-9-6-7-17-38(27)31;1-17-5-7-20(14-19(17)9-10-22-16-31-25-4-2-3-11-32(22)25)24(33)13-18-6-8-21(15-30)23(12-18)26(27,28)29;1-16-5-6-18(22(31)14-20-13-19(9-10-28-20)24(25,26)27)12-17(16)7-8-21-15-29-23-4-2-3-11-30(21)23/h8-11,14-19H,1-7H3,(H,37,39,42);6-7,9-12,15,17,19,21-22H,4-5,8,16,18,20H2,1-3H3;2-8,11-12,14,16H,13H2,1H3;2-6,9-13,15H,14H2,1H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 2046.10 g/mol, XLogP of 24.22, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate;2-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone;4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)benzonitrile;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 160919345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).