bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride

C90H122Cl2F6N22O16S2 — CID 160899656

IUPACbis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride
SMILESCN(C)S(=O)(=O)Cl.COC(=O)Cl.COC(=O)N1CCN(Cc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1.Cc1ccc(NC(=O)Nc2cc(F)cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1ccc(NC(=O)Nc2cc(F)cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1ccc(NC(=O)Nc2cc(F)cc(CN3CCN(S(=O)(=O)N(C)C)CC3)c2)cn1.F.F
InChIInChI=1S/2C23H30FN5O3.C20H27FN6O3S.C20H24FN5O3.C2H6ClNO2S.C2H3ClO2.2FH/c2*1-16-5-6-19(14-25-16)26-21(30)27-20-12-17(11-18(24)13-20)15-28-7-9-29(10-8-28)22(31)32-23(2,3)4;1-15-4-5-18(13-22-15)23-20(28)24-19-11-16(10-17(21)12-19)14-26-6-8-27(9-7-26)31(29,30)25(2)3;1-14-3-4-17(12-22-14)23-19(27)24-18-10-15(9-16(21)11-18)13-25-5-7-26(8-6-25)20(28)29-2;1-4(2)7(3,5)6;1-5-2(3)4;;/h2*5-6,11-14H,7-10,15H2,1-4H3,(H2,26,27,30);4-5,10-13H,6-9,14H2,1-3H3,(H2,23,24,28);3-4,9-12H,5-8,13H2,1-2H3,(H2,23,24,27);1-2H3;1H3;2*1H
InChIKeySPIHNXJRJLSDCW-UHFFFAOYSA-N
MW2017.13 g/mol
LogP14.93
Rot. Bonds19

About bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride

bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride (PubChem CID 160899656) has the molecular formula C90H122Cl2F6N22O16S2 and a molecular weight of 2017.13 g/mol. Its IUPAC name is bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride.

Molecular Properties

Compound Namebis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride
PubChem CID160899656
Molecular FormulaC90H122Cl2F6N22O16S2
Molecular Weight2017.13 g/mol
Exact Mass2014.81
IUPAC Namebis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride
SMILESCN(C)S(=O)(=O)Cl.COC(=O)Cl.COC(=O)N1CCN(Cc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1.Cc1ccc(NC(=O)Nc2cc(F)cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1ccc(NC(=O)Nc2cc(F)cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1ccc(NC(=O)Nc2cc(F)cc(CN3CCN(S(=O)(=O)N(C)C)CC3)c2)cn1.F.F
InChIInChI=1S/2C23H30FN5O3.C20H27FN6O3S.C20H24FN5O3.C2H6ClNO2S.C2H3ClO2.2FH/c2*1-16-5-6-19(14-25-16)26-21(30)27-20-12-17(11-18(24)13-20)15-28-7-9-29(10-8-28)22(31)32-23(2,3)4;1-15-4-5-18(13-22-15)23-20(28)24-19-11-16(10-17(21)12-19)14-26-6-8-27(9-7-26)31(29,30)25(2)3;1-14-3-4-17(12-22-14)23-19(27)24-18-10-15(9-16(21)11-18)13-25-5-7-26(8-6-25)20(28)29-2;1-4(2)7(3,5)6;1-5-2(3)4;;/h2*5-6,11-14H,7-10,15H2,1-4H3,(H2,26,27,30);4-5,10-13H,6-9,14H2,1-3H3,(H2,23,24,28);3-4,9-12H,5-8,13H2,1-2H3,(H2,23,24,27);1-2H3;1H3;2*1H
InChIKeySPIHNXJRJLSDCW-UHFFFAOYSA-N
XLogP14.93
TPSA421.96 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002017.13
LogP ≤ 514.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride with MolForge

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Launch Full Analysis

Related Compounds

1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11667339
methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676183
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 56838627
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
CID 159817815
CID 159817815
tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 58919238
1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722
tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764838
propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
CID 66676625
N-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-6-methylpyridin-3-amine
CID 156534475
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
1-[4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]methyl]piperazin-1-yl]ethanone
CID 156534539

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride?
The IUPAC name of bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride (CID 160899656) is bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride.
What is the SMILES notation for bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride?
The canonical SMILES for bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride is CN(C)S(=O)(=O)Cl.COC(=O)Cl.COC(=O)N1CCN(Cc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1.Cc1ccc(NC(=O)Nc2cc(F)cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1ccc(NC(=O)Nc2cc(F)cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1ccc(NC(=O)Nc2cc(F)cc(CN3CCN(S(=O)(=O)N(C)C)CC3)c2)cn1.F.F.
What is the InChIKey of bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride?
The InChIKey is SPIHNXJRJLSDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H30FN5O3.C20H27FN6O3S.C20H24FN5O3.C2H6ClNO2S.C2H3ClO2.2FH/c2*1-16-5-6-19(14-25-16)26-21(30)27-20-12-17(11-18(24)13-20)15-28-7-9-29(10-8-28)22(31)32-23(2,3)4;1-15-4-5-18(13-22-15)23-20(28)24-19-11-16(10-17(21)12-19)14-26-6-8-27(9-7-26)31(29,30)25(2)3;1-14-3-4-17(12-22-14)23-19(27)24-18-10-15(9-16(21)11-18)13-25-5-7-26(8-6-25)20(28)29-2;1-4(2)7(3,5)6;1-5-2(3)4;;/h2*5-6,11-14H,7-10,15H2,1-4H3,(H2,26,27,30);4-5,10-13H,6-9,14H2,1-3H3,(H2,23,24,28);3-4,9-12H,5-8,13H2,1-2H3,(H2,23,24,27);1-2H3;1H3;2*1H.
What are the key properties of bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride?
bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride has a molecular weight of 2017.13 g/mol, XLogP of 14.93, 19 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride is sourced from PubChem (CID 160899656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).