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

C64H68F4N8O16S2 — CID 167594659

IUPAC3-[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
SMILESCC(C)c1cc(F)cc(-c2ccnc(OCC(C)(C)n3nc(S(N)(=O)=O)c(F)c3C(=O)O)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(C(=O)O)c2F)cc1
InChIInChI=1S/C40H42F2N4O9S.C24H26F2N4O7S/c1-24(2)31-18-28(41)19-32(33(31)20-35(47)48)27-15-16-43-34(17-27)55-23-40(3,4)46-37(39(49)50)36(42)38(44-46)56(51,52)45(21-25-7-11-29(53-5)12-8-25)22-26-9-13-30(54-6)14-10-26;1-12(2)15-8-14(25)9-16(17(15)10-19(31)32)13-5-6-28-18(7-13)37-11-24(3,4)30-21(23(33)34)20(26)22(29-30)38(27,35)36/h7-19,24H,20-23H2,1-6H3,(H,47,48)(H,49,50);5-9,12H,10-11H2,1-4H3,(H,31,32)(H,33,34)(H2,27,35,36)
InChIKeyIWWUCWYLOJCJSO-UHFFFAOYSA-N
MW1345.41 g/mol
LogP10.03
Rot. Bonds27

About 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

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 (PubChem CID 167594659) has the molecular formula C64H68F4N8O16S2 and a molecular weight of 1345.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID167594659
Molecular FormulaC64H68F4N8O16S2
Molecular Weight1345.41 g/mol
Exact Mass1344.41
IUPAC Name3-[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
SMILESCC(C)c1cc(F)cc(-c2ccnc(OCC(C)(C)n3nc(S(N)(=O)=O)c(F)c3C(=O)O)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(C(=O)O)c2F)cc1
InChIInChI=1S/C40H42F2N4O9S.C24H26F2N4O7S/c1-24(2)31-18-28(41)19-32(33(31)20-35(47)48)27-15-16-43-34(17-27)55-23-40(3,4)46-37(39(49)50)36(42)38(44-46)56(51,52)45(21-25-7-11-29(53-5)12-8-25)22-26-9-13-30(54-6)14-10-26;1-12(2)15-8-14(25)9-16(17(15)10-19(31)32)13-5-6-28-18(7-13)37-11-24(3,4)30-21(23(33)34)20(26)22(29-30)38(27,35)36/h7-19,24H,20-23H2,1-6H3,(H,47,48)(H,49,50);5-9,12H,10-11H2,1-4H3,(H,31,32)(H,33,34)(H2,27,35,36)
InChIKeyIWWUCWYLOJCJSO-UHFFFAOYSA-N
XLogP10.03
TPSA345.08 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.41
LogP ≤ 510.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

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
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-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 175839241
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
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
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylacetamide
CID 155463757
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(5-propan-2-yl-2-pyridinyl)sulfonyl]acetamide
CID 155464127
4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide
CID 155464125
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(1,3-oxazol-2-yl)acetamide
CID 164724252
1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide
CID 156641148

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(F)cc(-c2ccnc(OCC(C)(C)n3nc(S(N)(=O)=O)c(F)c3C(=O)O)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(C(=O)O)c2F)cc1.
What is the InChIKey of 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?
The InChIKey is IWWUCWYLOJCJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F2N4O9S.C24H26F2N4O7S/c1-24(2)31-18-28(41)19-32(33(31)20-35(47)48)27-15-16-43-34(17-27)55-23-40(3,4)46-37(39(49)50)36(42)38(44-46)56(51,52)45(21-25-7-11-29(53-5)12-8-25)22-26-9-13-30(54-6)14-10-26;1-12(2)15-8-14(25)9-16(17(15)10-19(31)32)13-5-6-28-18(7-13)37-11-24(3,4)30-21(23(33)34)20(26)22(29-30)38(27,35)36/h7-19,24H,20-23H2,1-6H3,(H,47,48)(H,49,50);5-9,12H,10-11H2,1-4H3,(H,31,32)(H,33,34)(H2,27,35,36).
What are the key properties of 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?
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 has a molecular weight of 1345.41 g/mol, XLogP of 10.03, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167594659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).