4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate

C132H129F10N29O8 — CID 167565516

IUPAC4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=C1CN(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CCN1c1ccccc1.O=c1c(CC2CCN(CC(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(CNCc2cccnc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(CNCc2ccncc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H27FN6O2.C28H33FN6O3.C25H23F6N5O.2C25H23FN6O/c30-21-13-10-20(11-14-21)12-15-23-26(18-34-16-17-35(27(37)19-34)22-6-2-1-3-7-22)33-36(28(23)38)29-31-24-8-4-5-9-25(24)32-29;1-28(2,3)38-27(37)34-16-14-33(15-17-34)18-24-21(13-10-19-8-11-20(29)12-9-19)25(36)35(32-24)26-30-22-6-4-5-7-23(22)31-26;26-24(27,28)14-35-11-9-15(10-12-35)13-18-21(16-5-7-17(8-6-16)25(29,30)31)34-36(22(18)37)23-32-19-3-1-2-4-20(19)33-23;26-19-10-7-17(8-11-19)9-12-20-23(16-28-15-18-4-3-13-27-14-18)31-32(24(20)33)25-29-21-5-1-2-6-22(21)30-25;26-19-8-5-17(6-9-19)7-10-20-23(16-28-15-18-11-13-27-14-12-18)31-32(24(20)33)25-29-21-3-1-2-4-22(21)30-25/h1-11,13-14,33H,12,15-19H2,(H,31,32);4-9,11-12,32H,10,13-18H2,1-3H3,(H,30,31);1-8,15,34H,9-14H2,(H,32,33);1-8,10-11,13-14,28,31H,9,12,15-16H2,(H,29,30);1-6,8-9,11-14,28,31H,7,10,15-16H2,(H,29,30)
InChIKeyOGFYRMPLTSLQAK-UHFFFAOYSA-N
MW2439.66 g/mol
LogP20.68
Rot. Bonds34

About 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate

4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 167565516) has the molecular formula C132H129F10N29O8 and a molecular weight of 2439.66 g/mol. Its IUPAC name is 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID167565516
Molecular FormulaC132H129F10N29O8
Molecular Weight2439.66 g/mol
Exact Mass2438.04
IUPAC Name4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=C1CN(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CCN1c1ccccc1.O=c1c(CC2CCN(CC(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(CNCc2cccnc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(CNCc2ccncc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H27FN6O2.C28H33FN6O3.C25H23F6N5O.2C25H23FN6O/c30-21-13-10-20(11-14-21)12-15-23-26(18-34-16-17-35(27(37)19-34)22-6-2-1-3-7-22)33-36(28(23)38)29-31-24-8-4-5-9-25(24)32-29;1-28(2,3)38-27(37)34-16-14-33(15-17-34)18-24-21(13-10-19-8-11-20(29)12-9-19)25(36)35(32-24)26-30-22-6-4-5-7-23(22)31-26;26-24(27,28)14-35-11-9-15(10-12-35)13-18-21(16-5-7-17(8-6-16)25(29,30)31)34-36(22(18)37)23-32-19-3-1-2-4-20(19)33-23;26-19-10-7-17(8-11-19)9-12-20-23(16-28-15-18-4-3-13-27-14-18)31-32(24(20)33)25-29-21-5-1-2-6-22(21)30-25;26-19-8-5-17(6-9-19)7-10-20-23(16-28-15-18-11-13-27-14-12-18)31-32(24(20)33)25-29-21-3-1-2-4-22(21)30-25/h1-11,13-14,33H,12,15-19H2,(H,31,32);4-9,11-12,32H,10,13-18H2,1-3H3,(H,30,31);1-8,15,34H,9-14H2,(H,32,33);1-8,10-11,13-14,28,31H,9,12,15-16H2,(H,29,30);1-6,8-9,11-14,28,31H,7,10,15-16H2,(H,29,30)
InChIKeyOGFYRMPLTSLQAK-UHFFFAOYSA-N
XLogP20.68
TPSA441.76 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002439.66
LogP ≤ 520.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-(1H-benzimidazol-2-ylamino)-3-[[4-[[2-(1H-benzimidazol-2-ylamino)-5-oxo-4,4-dipyridin-2-ylimidazolidin-1-yl]methyl]phenyl]methyl]-5,5-dipyridin-2-ylimidazolidin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 88173298
2-(1H-benzimidazol-2-ylamino)-3-[[6-[[2-(1H-benzimidazol-2-ylamino)-5-oxo-4,4-dipyridin-2-ylimidazolidin-1-yl]methyl]-2-pyridinyl]methyl]-5,5-dipyridin-2-ylimidazolidin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 88180626
tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpyrrol-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157087798
(7S)-N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpyrrol-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158824217
cyclohexyl-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]methanone;[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-4-(1H-imidazole-2-carbonyl)-3-methylpiperazin-1-yl]methanone
CID 160233860
tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;1-[(4R)-5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-phenylimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 161382849
[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-[4-(2-fluorophenyl)phenyl]methanone;[4-(2-fluorophenyl)phenyl]-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]methanone;[4-(2-fluorophenyl)phenyl]-[4-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone;[4-(2-fluorophenyl)phenyl]-[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methanone;[4-(2-fluorophenyl)phenyl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;4-[4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl]benzonitrile
CID 161584479
tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-phenylimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 161601810
[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[4-(2-fluorophenyl)phenyl]methanone;[4-(4-fluorophenyl)phenyl]-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]methanone;[4-(2-fluorophenyl)phenyl]-[4-[(5-methyl-3H-pyrrol-2-yl)methyl]piperidin-1-yl]methanone;[4-(2-fluorophenyl)phenyl]-[4-[[5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]piperidin-1-yl]methanone;[4-[(5-methyl-3H-pyrrol-2-yl)methyl]piperidin-1-yl]-(4-phenylphenyl)methanone;(4-phenylphenyl)-[4-[[5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]piperidin-1-yl]methanone
CID 161637292
5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-morpholin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;benzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 167533613
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1-methylbenzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 167556535
2-(1H-benzimidazol-2-yl)-5-(4-chlorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 167570949

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate (CID 167565516) is 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=C1CN(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CCN1c1ccccc1.O=c1c(CC2CCN(CC(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(CNCc2cccnc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(CNCc2ccncc2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is OGFYRMPLTSLQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2.C28H33FN6O3.C25H23F6N5O.2C25H23FN6O/c30-21-13-10-20(11-14-21)12-15-23-26(18-34-16-17-35(27(37)19-34)22-6-2-1-3-7-22)33-36(28(23)38)29-31-24-8-4-5-9-25(24)32-29;1-28(2,3)38-27(37)34-16-14-33(15-17-34)18-24-21(13-10-19-8-11-20(29)12-9-19)25(36)35(32-24)26-30-22-6-4-5-7-23(22)31-26;26-24(27,28)14-35-11-9-15(10-12-35)13-18-21(16-5-7-17(8-6-16)25(29,30)31)34-36(22(18)37)23-32-19-3-1-2-4-20(19)33-23;26-19-10-7-17(8-11-19)9-12-20-23(16-28-15-18-4-3-13-27-14-18)31-32(24(20)33)25-29-21-5-1-2-6-22(21)30-25;26-19-8-5-17(6-9-19)7-10-20-23(16-28-15-18-11-13-27-14-12-18)31-32(24(20)33)25-29-21-3-1-2-4-22(21)30-25/h1-11,13-14,33H,12,15-19H2,(H,31,32);4-9,11-12,32H,10,13-18H2,1-3H3,(H,30,31);1-8,15,34H,9-14H2,(H,32,33);1-8,10-11,13-14,28,31H,9,12,15-16H2,(H,29,30);1-6,8-9,11-14,28,31H,7,10,15-16H2,(H,29,30).
What are the key properties of 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate?
4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 2439.66 g/mol, XLogP of 20.68, 34 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]-1-phenylpiperazin-2-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 167565516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).