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

C95H109BrClCs2F4N11O14 — CID 159360409

About 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

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 (PubChem CID 159360409) has the molecular formula C95H109BrClCs2F4N11O14 and a molecular weight of 2087.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159360409
• Molecular Formula: C95H109BrClCs2F4N11O14
• Molecular Weight: 2087.15 g/mol
• Exact Mass: 2084.51
• IUPAC Name: 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
• SMILES: CCc1cccc(-n2nc(C)cc2C(=O)Cc2cc(C(Br)CCC3CC3)ccc2F)c1.Cc1cc(C(=O)Cc2cc(C(CCC3CC3)N3C(=O)CCC3=O)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Cc2cc(C(CCC3CC3)N3C(=O)CCC3=O)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.O=C1CCC(=O)N1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C34H39FN4O5.C29H31FN4O3.C26H28BrFN2O.C4H5NO2.CH3F.CH2O3.ClH.2Cs.H/c1-21-16-29(39(37-21)26-7-5-6-23(17-26)20-36-33(43)44-34(2,3)4)30(40)19-25-18-24(11-12-27(25)35)28(13-10-22-8-9-22)38-31(41)14-15-32(38)42;1-18-13-26(34(32-18)23-4-2-3-20(14-23)17-31)27(35)16-22-15-21(8-9-24(22)30)25(10-7-19-5-6-19)33-28(36)11-12-29(33)37;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;6-3-1-2-4(7)5-3;1-2;2-1-4-3;;;;/h5-7,11-12,16-18,22,28H,8-10,13-15,19-20H2,1-4H3,(H,36,43);2-4,8-9,13-15,19,25H,5-7,10-12,16-17,31H2,1H3;4-6,10,12-15,19,23H,3,7-9,11,16H2,1-2H3;1-2H2,(H,5,6,7);1H3;1,3H;1H;;;/q;;;;;;;2*+1;-1/p-1/i;;;;1D
• InChIKey: BFQJWXYNAUILBT-LWLCZWIXSA-M
• XLogP: 10.65
• TPSA: 339.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2087.15
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1cccc(-n2nc(C)cc2C(=O)Cc2cc(C(Br)CCC3CC3)ccc2F)c1.Cc1cc(C(=O)Cc2cc(C(CCC3CC3)N3C(=O)CCC3=O)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Cc2cc(C(CCC3CC3)N3C(=O)CCC3=O)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.O=C1CCC(=O)N1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].

What is the InChIKey of 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?

The InChIKey is BFQJWXYNAUILBT-LWLCZWIXSA-M. The full InChI is InChI=1S/C34H39FN4O5.C29H31FN4O3.C26H28BrFN2O.C4H5NO2.CH3F.CH2O3.ClH.2Cs.H/c1-21-16-29(39(37-21)26-7-5-6-23(17-26)20-36-33(43)44-34(2,3)4)30(40)19-25-18-24(11-12-27(25)35)28(13-10-22-8-9-22)38-31(41)14-15-32(38)42;1-18-13-26(34(32-18)23-4-2-3-20(14-23)17-31)27(35)16-22-15-21(8-9-24(22)30)25(10-7-19-5-6-19)33-28(36)11-12-29(33)37;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;6-3-1-2-4(7)5-3;1-2;2-1-4-3;;;;/h5-7,11-12,16-18,22,28H,8-10,13-15,19-20H2,1-4H3,(H,36,43);2-4,8-9,13-15,19,25H,5-7,10-12,16-17,31H2,1H3;4-6,10,12-15,19,23H,3,7-9,11,16H2,1-2H3;1-2H2,(H,5,6,7);1H3;1,3H;1H;;;/q;;;;;;;2*+1;-1/p-1/i;;;;1D;;;;;.

What are the key properties of 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?

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 has a molecular weight of 2087.15 g/mol, XLogP of 10.65, 31 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159360409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).