tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid

C68H78N10O12S2 — CID 167711299

IUPACtert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
SMILESCC(C)c1cc(C#N)cc(-c2ccnc(OCC(C)(C)n3cc(S(N)(=O)=O)cn3)c2)c1CC(=O)O.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cnn(C(C)(C)COc3cc(-c4cc(C#N)cc(C(C)C)c4CC(=O)OC(C)(C)C)ccn3)c2)cc1
InChIInChI=1S/C44H51N5O7S.C24H27N5O5S/c1-30(2)38-20-33(24-45)21-39(40(38)23-42(50)56-43(3,4)5)34-18-19-46-41(22-34)55-29-44(6,7)49-28-37(25-47-49)57(51,52)48(26-31-10-14-35(53-8)15-11-31)27-32-12-16-36(54-9)17-13-32;1-15(2)19-7-16(11-25)8-20(21(19)10-23(30)31)17-5-6-27-22(9-17)34-14-24(3,4)29-13-18(12-28-29)35(26,32)33/h10-22,25,28,30H,23,26-27,29H2,1-9H3;5-9,12-13,15H,10,14H2,1-4H3,(H,30,31)(H2,26,32,33)
InChIKeyZWNCMERTWGHSTD-UHFFFAOYSA-N
MW1291.56 g/mol
LogP11.08
Rot. Bonds25

About tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid

tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid (PubChem CID 167711299) has the molecular formula C68H78N10O12S2 and a molecular weight of 1291.56 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
PubChem CID167711299
Molecular FormulaC68H78N10O12S2
Molecular Weight1291.56 g/mol
Exact Mass1290.52
IUPAC Nametert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
SMILESCC(C)c1cc(C#N)cc(-c2ccnc(OCC(C)(C)n3cc(S(N)(=O)=O)cn3)c2)c1CC(=O)O.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cnn(C(C)(C)COc3cc(-c4cc(C#N)cc(C(C)C)c4CC(=O)OC(C)(C)C)ccn3)c2)cc1
InChIInChI=1S/C44H51N5O7S.C24H27N5O5S/c1-30(2)38-20-33(24-45)21-39(40(38)23-42(50)56-43(3,4)5)34-18-19-46-41(22-34)55-29-44(6,7)49-28-37(25-47-49)57(51,52)48(26-31-10-14-35(53-8)15-11-31)27-32-12-16-36(54-9)17-13-32;1-15(2)19-7-16(11-25)8-20(21(19)10-23(30)31)17-5-6-27-22(9-17)34-14-24(3,4)29-13-18(12-28-29)35(26,32)33/h10-22,25,28,30H,23,26-27,29H2,1-9H3;5-9,12-13,15H,10,14H2,1-4H3,(H,30,31)(H2,26,32,33)
InChIKeyZWNCMERTWGHSTD-UHFFFAOYSA-N
XLogP11.08
TPSA307.06 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.56
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid with MolForge

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Related Compounds

3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-[1-[[4-[2-(carboxymethyl)-5-fluoro-3-propan-2-ylphenyl]-2-pyridinyl]oxy]-2-methylpropan-2-yl]-4-fluoropyrazole-5-carboxylic acid;1-[1-[[4-[2-(carboxymethyl)-5-fluoro-3-propan-2-ylphenyl]-2-pyridinyl]oxy]-2-methylpropan-2-yl]-4-fluoro-3-sulfamoylpyrazole-5-carboxylic acid
CID 167594659
2-[2-[2-[2-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-fluoro-5-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-[2-[2-[4-fluoro-5-[(4-methylpiperazin-1-yl)methyl]-3-sulfamoylpyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
CID 167642869
2-[4-fluoro-2-[2-[2-methyl-2-(4-methyl-3-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
CID 167684275
2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid
CID 156641065
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 175839241
1-[(2R)-2-hydroxypropyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-4-sulfonamide
CID 146797793
2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid
CID 156641075
N,N-bis[(4-methoxyphenyl)methyl]-2-propan-2-ylpyridine-4-sulfonamide
CID 155068946
tert-butyl 2-[3-[[(4-methoxyphenyl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetate
CID 54050438
3-(2-cyanopropan-2-yl)benzenesulfonamide;3-(2-cyanopropan-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 158780059
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922
tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate
CID 66868211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid?
The IUPAC name of tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid (CID 167711299) is tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid is CC(C)c1cc(C#N)cc(-c2ccnc(OCC(C)(C)n3cc(S(N)(=O)=O)cn3)c2)c1CC(=O)O.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cnn(C(C)(C)COc3cc(-c4cc(C#N)cc(C(C)C)c4CC(=O)OC(C)(C)C)ccn3)c2)cc1.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid?
The InChIKey is ZWNCMERTWGHSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N5O7S.C24H27N5O5S/c1-30(2)38-20-33(24-45)21-39(40(38)23-42(50)56-43(3,4)5)34-18-19-46-41(22-34)55-29-44(6,7)49-28-37(25-47-49)57(51,52)48(26-31-10-14-35(53-8)15-11-31)27-32-12-16-36(54-9)17-13-32;1-15(2)19-7-16(11-25)8-20(21(19)10-23(30)31)17-5-6-27-22(9-17)34-14-24(3,4)29-13-18(12-28-29)35(26,32)33/h10-22,25,28,30H,23,26-27,29H2,1-9H3;5-9,12-13,15H,10,14H2,1-4H3,(H,30,31)(H2,26,32,33).
What are the key properties of tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid?
tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid has a molecular weight of 1291.56 g/mol, XLogP of 11.08, 25 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-2-methylpropoxy]-4-pyridinyl]-4-cyano-6-propan-2-ylphenyl]acetate;2-[4-cyano-2-[2-[2-methyl-2-(4-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 167711299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).