dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride

C147H192Br4ClF5K2N21O16P — CID 158764683

IUPACdipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride
SMILESBrP(Br)Br.CCc1cccc(-n2nc(C)cc2C(=O)Cc2cc(C(Br)CCC3CC3)ccc2F)c1.CN1CCCNCC1.Cc1cc(C(=O)Cc2cc(C(CCC3CC3)N3CCCN(C)CC3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Cc2cc(C(CCC3CC3)N3CCCN(C)CC3)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)Nc2cc(C(O)CCC3CC3)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C36H48FN5O3.C31H40FN5O.C29H35FN4O4.C26H28BrFN2O.C17H21N3O4.C6H14N2.CH3F.CH2O3.Br3P.ClH.2K.H/c1-25-20-33(42(39-25)30-9-6-8-27(21-30)24-38-35(44)45-36(2,3)4)34(43)23-29-22-28(13-14-31(29)37)32(15-12-26-10-11-26)41-17-7-16-40(5)18-19-41;1-22-17-30(37(34-22)27-6-3-5-24(18-27)21-33)31(38)20-26-19-25(10-11-28(26)32)29(12-9-23-7-8-23)36-14-4-13-35(2)15-16-36;1-18-14-25(27(36)32-24-16-21(11-12-23(24)30)26(35)13-10-19-8-9-19)34(33-18)22-7-5-6-20(15-22)17-31-28(37)38-29(2,3)4;1-3-18-5-4-6-22(14-18)30-25(13-17(2)29-30)26(31)16-21-15-20(10-12-24(21)28)23(27)11-9-19-7-8-19;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;1-8-5-2-3-7-4-6-8;1-2;2-1-4-3;1-4(2)3;;;;/h6,8-9,13-14,20-22,26,32H,7,10-12,15-19,23-24H2,1-5H3,(H,38,44);3,5-6,10-11,17-19,23,29H,4,7-9,12-16,20-21,33H2,1-2H3;5-7,11-12,14-16,19,26,35H,8-10,13,17H2,1-4H3,(H,31,37)(H,32,36);4-6,10,12-15,19,23H,3,7-9,11,16H2,1-2H3;5-9H,10H2,1-4H3,(H,18,23)(H,21,22);7H,2-6H2,1H3;1H3;1,3H;;1H;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;1D;;;;;;
InChIKeyZFUHBMHLEMRQOR-KJPPYSQNSA-M
MW3069.52 g/mol
LogP24.24
Rot. Bonds44

About dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride

dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride (PubChem CID 158764683) has the molecular formula C147H192Br4ClF5K2N21O16P and a molecular weight of 3069.52 g/mol. Its IUPAC name is dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride.

Molecular Properties

Compound Namedipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride
PubChem CID158764683
Molecular FormulaC147H192Br4ClF5K2N21O16P
Molecular Weight3069.52 g/mol
Exact Mass3063.03
IUPAC Namedipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride
SMILESBrP(Br)Br.CCc1cccc(-n2nc(C)cc2C(=O)Cc2cc(C(Br)CCC3CC3)ccc2F)c1.CN1CCCNCC1.Cc1cc(C(=O)Cc2cc(C(CCC3CC3)N3CCCN(C)CC3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Cc2cc(C(CCC3CC3)N3CCCN(C)CC3)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)Nc2cc(C(O)CCC3CC3)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C36H48FN5O3.C31H40FN5O.C29H35FN4O4.C26H28BrFN2O.C17H21N3O4.C6H14N2.CH3F.CH2O3.Br3P.ClH.2K.H/c1-25-20-33(42(39-25)30-9-6-8-27(21-30)24-38-35(44)45-36(2,3)4)34(43)23-29-22-28(13-14-31(29)37)32(15-12-26-10-11-26)41-17-7-16-40(5)18-19-41;1-22-17-30(37(34-22)27-6-3-5-24(18-27)21-33)31(38)20-26-19-25(10-11-28(26)32)29(12-9-23-7-8-23)36-14-4-13-35(2)15-16-36;1-18-14-25(27(36)32-24-16-21(11-12-23(24)30)26(35)13-10-19-8-9-19)34(33-18)22-7-5-6-20(15-22)17-31-28(37)38-29(2,3)4;1-3-18-5-4-6-22(14-18)30-25(13-17(2)29-30)26(31)16-21-15-20(10-12-24(21)28)23(27)11-9-19-7-8-19;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;1-8-5-2-3-7-4-6-8;1-2;2-1-4-3;1-4(2)3;;;;/h6,8-9,13-14,20-22,26,32H,7,10-12,15-19,23-24H2,1-5H3,(H,38,44);3,5-6,10-11,17-19,23,29H,4,7-9,12-16,20-21,33H2,1-2H3;5-7,11-12,14-16,19,26,35H,8-10,13,17H2,1-4H3,(H,31,37)(H,32,36);4-6,10,12-15,19,23H,3,7-9,11,16H2,1-2H3;5-9H,10H2,1-4H3,(H,18,23)(H,21,22);7H,2-6H2,1H3;1H3;1,3H;;1H;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;1D;;;;;;
InChIKeyZFUHBMHLEMRQOR-KJPPYSQNSA-M
XLogP24.24
TPSA445.54 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds44
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003069.52
LogP ≤ 524.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride with MolForge

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Related Compounds

dicesium;1-[1-[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-3-cyclopropylpropyl]pyrrolidine-2,5-dione;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(2,5-dioxopyrrolidin-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;oxido formate;pyrrolidine-2,5-dione;hydrochloride
CID 159360409
2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162220953
N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride
CID 159658754
tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665725
2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-morpholin-4-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681614
2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 159271303
2-[3-(aminomethyl)phenyl]-N-(3-benzoylphenyl)-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-phenylmethanone;tert-butyl N-[[3-[5-[(3-benzoylphenyl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride
CID 162166304
tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 155092151
N'-(2-aminoethyl)ethane-1,2-diamine;1-(3-amino-4-fluorophenyl)-3-cyclopropylpropan-1-ol;2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;methane;1H-pyridin-2-one;thionyl dichloride
CID 160573906
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681738
2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 157436344
tert-butyl N-[3-[cyclopropylmethoxy-[4-fluoro-3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamate
CID 126688888

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride?
The IUPAC name of dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride (CID 158764683) is dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride.
What is the SMILES notation for dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride?
The canonical SMILES for dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride is BrP(Br)Br.CCc1cccc(-n2nc(C)cc2C(=O)Cc2cc(C(Br)CCC3CC3)ccc2F)c1.CN1CCCNCC1.Cc1cc(C(=O)Cc2cc(C(CCC3CC3)N3CCCN(C)CC3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Cc2cc(C(CCC3CC3)N3CCCN(C)CC3)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)Nc2cc(C(O)CCC3CC3)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.O=CO[O-].[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride?
The InChIKey is ZFUHBMHLEMRQOR-KJPPYSQNSA-M. The full InChI is InChI=1S/C36H48FN5O3.C31H40FN5O.C29H35FN4O4.C26H28BrFN2O.C17H21N3O4.C6H14N2.CH3F.CH2O3.Br3P.ClH.2K.H/c1-25-20-33(42(39-25)30-9-6-8-27(21-30)24-38-35(44)45-36(2,3)4)34(43)23-29-22-28(13-14-31(29)37)32(15-12-26-10-11-26)41-17-7-16-40(5)18-19-41;1-22-17-30(37(34-22)27-6-3-5-24(18-27)21-33)31(38)20-26-19-25(10-11-28(26)32)29(12-9-23-7-8-23)36-14-4-13-35(2)15-16-36;1-18-14-25(27(36)32-24-16-21(11-12-23(24)30)26(35)13-10-19-8-9-19)34(33-18)22-7-5-6-20(15-22)17-31-28(37)38-29(2,3)4;1-3-18-5-4-6-22(14-18)30-25(13-17(2)29-30)26(31)16-21-15-20(10-12-24(21)28)23(27)11-9-19-7-8-19;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;1-8-5-2-3-7-4-6-8;1-2;2-1-4-3;1-4(2)3;;;;/h6,8-9,13-14,20-22,26,32H,7,10-12,15-19,23-24H2,1-5H3,(H,38,44);3,5-6,10-11,17-19,23,29H,4,7-9,12-16,20-21,33H2,1-2H3;5-7,11-12,14-16,19,26,35H,8-10,13,17H2,1-4H3,(H,31,37)(H,32,36);4-6,10,12-15,19,23H,3,7-9,11,16H2,1-2H3;5-9H,10H2,1-4H3,(H,18,23)(H,21,22);7H,2-6H2,1H3;1H3;1,3H;;1H;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;1D;;;;;;.
What are the key properties of dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride?
dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride has a molecular weight of 3069.52 g/mol, XLogP of 24.24, 44 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]ethanone;2-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[5-[3-cyclopropyl-1-(4-methyl-1,4-diazepan-1-yl)propyl]-2-fluorophenyl]acetyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;deuterio(fluoro)methane;hydride;1-methyl-1,4-diazepane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;oxido formate;tribromophosphane;hydrochloride is sourced from PubChem (CID 158764683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).