2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

C161H149F8N29O5 — CID 158136692

IUPAC2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Cc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3cccc(C#N)c3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3ncnc(N)c3c2)n1.Cc1ccc(C(N)(CCC2CC2)c2ccc(F)c(CC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)cc1
InChIInChI=1S/C34H31F4N5O.C33H29FN6O.C32H31FN6O.C32H30FN5O.C30H28FN7O/c1-20-2-7-24(8-3-20)33(40,14-12-21-4-5-21)25-9-11-28(35)23(16-25)17-30(44)29-19-31(34(36,37)38)42-43(29)26-10-6-22-13-15-41-32(39)27(22)18-26;1-20-13-30(40(39-20)27-9-7-23-11-12-37-33(36)28(23)17-27)31(41)16-26-15-25(8-10-29(26)34)32(38-19-21-5-6-21)24-4-2-3-22(14-24)18-35;1-20-16-29(39(38-20)26-6-4-22-9-15-37-31(34)27(22)19-26)30(40)18-23-17-25(5-7-28(23)33)32(35,12-8-21-2-3-21)24-10-13-36-14-11-24;1-20-15-29(38(37-20)26-11-9-22-13-14-35-32(34)27(22)18-26)30(39)17-25-16-24(10-12-28(25)33)31(36-19-21-7-8-21)23-5-3-2-4-6-23;1-18-13-27(38(37-18)22-10-12-25-23(15-22)29(32)35-17-34-25)30(39)36-26-14-21(9-11-24(26)31)28(33-16-19-7-8-19)20-5-3-2-4-6-20/h2-3,6-11,13,15-16,18-19,21H,4-5,12,14,17,40H2,1H3,(H2,39,41);2-4,7-15,17,21,32,38H,5-6,16,19H2,1H3,(H2,36,37);4-7,9-11,13-17,19,21H,2-3,8,12,18,35H2,1H3,(H2,34,37);2-6,9-16,18,21,31,36H,7-8,17,19H2,1H3,(H2,34,35);2-6,9-15,17,19,28,33H,7-8,16H2,1H3,(H,36,39)(H2,32,34,35)
InChIKeyFTKVUWJVVIELDM-UHFFFAOYSA-N
MW2722.14 g/mol
LogP29.94
Rot. Bonds44

About 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158136692) has the molecular formula C161H149F8N29O5 and a molecular weight of 2722.14 g/mol. Its IUPAC name is 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
PubChem CID158136692
Molecular FormulaC161H149F8N29O5
Molecular Weight2722.14 g/mol
Exact Mass2720.22
IUPAC Name2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Cc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3cccc(C#N)c3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3ncnc(N)c3c2)n1.Cc1ccc(C(N)(CCC2CC2)c2ccc(F)c(CC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)cc1
InChIInChI=1S/C34H31F4N5O.C33H29FN6O.C32H31FN6O.C32H30FN5O.C30H28FN7O/c1-20-2-7-24(8-3-20)33(40,14-12-21-4-5-21)25-9-11-28(35)23(16-25)17-30(44)29-19-31(34(36,37)38)42-43(29)26-10-6-22-13-15-41-32(39)27(22)18-26;1-20-13-30(40(39-20)27-9-7-23-11-12-37-33(36)28(23)17-27)31(41)16-26-15-25(8-10-29(26)34)32(38-19-21-5-6-21)24-4-2-3-22(14-24)18-35;1-20-16-29(39(38-20)26-6-4-22-9-15-37-31(34)27(22)19-26)30(40)18-23-17-25(5-7-28(23)33)32(35,12-8-21-2-3-21)24-10-13-36-14-11-24;1-20-15-29(38(37-20)26-11-9-22-13-14-35-32(34)27(22)18-26)30(39)17-25-16-24(10-12-28(25)33)31(36-19-21-7-8-21)23-5-3-2-4-6-23;1-18-13-27(38(37-18)22-10-12-25-23(15-22)29(32)35-17-34-25)30(39)36-26-14-21(9-11-24(26)31)28(33-16-19-7-8-19)20-5-3-2-4-6-20/h2-3,6-11,13,15-16,18-19,21H,4-5,12,14,17,40H2,1H3,(H2,39,41);2-4,7-15,17,21,32,38H,5-6,16,19H2,1H3,(H2,36,37);4-7,9-11,13-17,19,21H,2-3,8,12,18,35H2,1H3,(H2,34,37);2-6,9-16,18,21,31,36H,7-8,17,19H2,1H3,(H2,34,35);2-6,9-15,17,19,28,33H,7-8,16H2,1H3,(H,36,39)(H2,32,34,35)
InChIKeyFTKVUWJVVIELDM-UHFFFAOYSA-N
XLogP29.94
TPSA518.73 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds44
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002722.14
LogP ≤ 529.94
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Analyze 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 138655261
5-[8-amino-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(6-methylimidazo[1,2-a]pyridin-7-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157129293
N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;7-[5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)pyrazin-2-yl]-2-oxopentyl]-1,7-dihydrocyclopenta[b]pyridin-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)pyrazin-2-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(1-phenylcyclopropanecarbonyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157155378
CID 157297860
CID 157297860
N-[4-(cyclopropanecarbonylamino)-3-pyridinyl]-5-pyridin-3-yl-1H-indazole-3-carboxamide;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-phenyl-1H-indazole-3-carboxamide;N-[3-(3-fluorophenyl)phenyl]-5-pyridin-3-yl-1H-indazole-3-carboxamide;N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1H-indazole-3-carboxamide;N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1H-indazole-3-carboxamide
CID 157356698
(4,5-Dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157367142
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-methylpyrazole-3-carboxamide;2-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-methylisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone
CID 157407134
(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;N-[(1S)-1-[5-(2-cyclopropylethynyl)-3-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindol-1-yl]acetamide;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-pyrimidin-5-ylethynyl)-3-pyridinyl]-2,3-dihydroinden-1-one
CID 157435113
5-[3-(3-cyano-2-pyridinyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;2-methyl-5-[3-(1-methylimidazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)benzamide;N-(4-methylphenyl)-5-(3-pyridazin-3-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide;N-(4-methylphenyl)-5-(3-quinolin-4-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide
CID 157565495
CID 157602215
CID 157602215
N-cyclopropyl-4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorobenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,6-difluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-ethyl-2-fluorobenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N,N-dimethylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-propan-2-ylbenzamide
CID 157656021
1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4-cyclopropylpyrazole-3-carbonitrile;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7,7-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-4-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5H-imidazo[4,5-c]pyridin-4-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-one;7-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-cyclopropyl-1,5-dihydrocyclopenta[b]pyridin-2-one
CID 157746515

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (CID 158136692) is 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Cc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3cccc(C#N)c3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3ccnc(N)c3c2)n1.Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3ncnc(N)c3c2)n1.Cc1ccc(C(N)(CCC2CC2)c2ccc(F)c(CC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)cc1.
What is the InChIKey of 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is FTKVUWJVVIELDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4N5O.C33H29FN6O.C32H31FN6O.C32H30FN5O.C30H28FN7O/c1-20-2-7-24(8-3-20)33(40,14-12-21-4-5-21)25-9-11-28(35)23(16-25)17-30(44)29-19-31(34(36,37)38)42-43(29)26-10-6-22-13-15-41-32(39)27(22)18-26;1-20-13-30(40(39-20)27-9-7-23-11-12-37-33(36)28(23)17-27)31(41)16-26-15-25(8-10-29(26)34)32(38-19-21-5-6-21)24-4-2-3-22(14-24)18-35;1-20-16-29(39(38-20)26-6-4-22-9-15-37-31(34)27(22)19-26)30(40)18-23-17-25(5-7-28(23)33)32(35,12-8-21-2-3-21)24-10-13-36-14-11-24;1-20-15-29(38(37-20)26-11-9-22-13-14-35-32(34)27(22)18-26)30(39)17-25-16-24(10-12-28(25)33)31(36-19-21-7-8-21)23-5-3-2-4-6-23;1-18-13-27(38(37-18)22-10-12-25-23(15-22)29(32)35-17-34-25)30(39)36-26-14-21(9-11-24(26)31)28(33-16-19-7-8-19)20-5-3-2-4-6-20/h2-3,6-11,13,15-16,18-19,21H,4-5,12,14,17,40H2,1H3,(H2,39,41);2-4,7-15,17,21,32,38H,5-6,16,19H2,1H3,(H2,36,37);4-7,9-11,13-17,19,21H,2-3,8,12,18,35H2,1H3,(H2,34,37);2-6,9-16,18,21,31,36H,7-8,17,19H2,1H3,(H2,34,35);2-6,9-15,17,19,28,33H,7-8,16H2,1H3,(H,36,39)(H2,32,34,35).
What are the key properties of 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2722.14 g/mol, XLogP of 29.94, 44 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]-2-fluorophenyl]-1-[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazol-5-yl]ethanone;2-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]ethanone;1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone;3-[[3-[2-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile;2-(4-aminoquinazolin-6-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158136692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).