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

C74H92F4N12O12S2 — CID 167642869

IUPAC2-[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
SMILESCC(C)c1cc(F)cc(-c2ccnc(OCC(C)(C)n3nc(S(N)(=O)=O)c(F)c3CN3CCN(C)CC3)c2)c1CC(=O)O.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2nn(C(C)(C)COc3cc(-c4cc(F)cc(C(C)C)c4CC(=O)O)ccn3)c(CN3CCN(C)CC3)c2F)cc1
InChIInChI=1S/C45H54F2N6O7S.C29H38F2N6O5S/c1-30(2)37-23-34(46)24-38(39(37)25-42(54)55)33-16-17-48-41(22-33)60-29-45(3,4)53-40(28-51-20-18-50(5)19-21-51)43(47)44(49-53)61(56,57)52(26-31-8-12-35(58-6)13-9-31)27-32-10-14-36(59-7)15-11-32;1-18(2)21-13-20(30)14-22(23(21)15-26(38)39)19-6-7-33-25(12-19)42-17-29(3,4)37-24(16-36-10-8-35(5)9-11-36)27(31)28(34-37)43(32,40)41/h8-17,22-24,30H,18-21,25-29H2,1-7H3,(H,54,55);6-7,12-14,18H,8-11,15-17H2,1-5H3,(H,38,39)(H2,32,40,41)
InChIKeyPKMZPIKXNGUTEF-UHFFFAOYSA-N
MW1481.75 g/mol
LogP10.13
Rot. Bonds29

About 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

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 (PubChem CID 167642869) has the molecular formula C74H92F4N12O12S2 and a molecular weight of 1481.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167642869
Molecular FormulaC74H92F4N12O12S2
Molecular Weight1481.75 g/mol
Exact Mass1480.63
IUPAC Name2-[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
SMILESCC(C)c1cc(F)cc(-c2ccnc(OCC(C)(C)n3nc(S(N)(=O)=O)c(F)c3CN3CCN(C)CC3)c2)c1CC(=O)O.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2nn(C(C)(C)COc3cc(-c4cc(F)cc(C(C)C)c4CC(=O)O)ccn3)c(CN3CCN(C)CC3)c2F)cc1
InChIInChI=1S/C45H54F2N6O7S.C29H38F2N6O5S/c1-30(2)37-23-34(46)24-38(39(37)25-42(54)55)33-16-17-48-41(22-33)60-29-45(3,4)53-40(28-51-20-18-50(5)19-21-51)43(47)44(49-53)61(56,57)52(26-31-8-12-35(58-6)13-9-31)27-32-10-14-36(59-7)15-11-32;1-18(2)21-13-20(30)14-22(23(21)15-26(38)39)19-6-7-33-25(12-19)42-17-29(3,4)37-24(16-36-10-8-35(5)9-11-36)27(31)28(34-37)43(32,40)41/h8-17,22-24,30H,18-21,25-29H2,1-7H3,(H,54,55);6-7,12-14,18H,8-11,15-17H2,1-5H3,(H,38,39)(H2,32,40,41)
InChIKeyPKMZPIKXNGUTEF-UHFFFAOYSA-N
XLogP10.13
TPSA283.44 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.75
LogP ≤ 510.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze 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 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-[4-fluoro-2-[2-[2-methyl-2-(4-methyl-3-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
CID 167684275
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
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
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[3-(2-hydroxypropan-2-yl)-1-methylpyrazol-5-yl]sulfonylacetamide
CID 155463998
N-(4,5-dimethylthiophen-2-yl)sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155463985
methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate
CID 167634723
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[4-(2-methoxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 155761087
4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide
CID 155464125
N-[2-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]ethyl]-2-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-N,2-dimethylpropanamide;2-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-N-(2-hydroxyethyl)-N,2-dimethylpropanamide;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
CID 167701524
2-fluoro-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-fluoro-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 157275262
2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid
CID 156641065

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(F)cc(-c2ccnc(OCC(C)(C)n3nc(S(N)(=O)=O)c(F)c3CN3CCN(C)CC3)c2)c1CC(=O)O.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2nn(C(C)(C)COc3cc(-c4cc(F)cc(C(C)C)c4CC(=O)O)ccn3)c(CN3CCN(C)CC3)c2F)cc1.
What is the InChIKey of 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?
The InChIKey is PKMZPIKXNGUTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F2N6O7S.C29H38F2N6O5S/c1-30(2)37-23-34(46)24-38(39(37)25-42(54)55)33-16-17-48-41(22-33)60-29-45(3,4)53-40(28-51-20-18-50(5)19-21-51)43(47)44(49-53)61(56,57)52(26-31-8-12-35(58-6)13-9-31)27-32-10-14-36(59-7)15-11-32;1-18(2)21-13-20(30)14-22(23(21)15-26(38)39)19-6-7-33-25(12-19)42-17-29(3,4)37-24(16-36-10-8-35(5)9-11-36)27(31)28(34-37)43(32,40)41/h8-17,22-24,30H,18-21,25-29H2,1-7H3,(H,54,55);6-7,12-14,18H,8-11,15-17H2,1-5H3,(H,38,39)(H2,32,40,41).
What are the key properties of 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?
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 has a molecular weight of 1481.75 g/mol, XLogP of 10.13, 29 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167642869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).