4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid

C28H23F2N3O6S — CID 68776473

IUPAC4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)n2)cc1
InChIInChI=1S/C28H23F2N3O6S/c29-20-7-12-24(23(30)15-20)39-26(18-5-8-21(9-6-18)40(37,38)22-10-11-22)27(34)31-25-13-14-33(32-25)16-17-1-3-19(4-2-17)28(35)36/h1-9,12-15,22,26H,10-11,16H2,(H,35,36)(H,31,32,34)
InChIKeyXZSBIQDEYRTBRD-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.60
Rot. Bonds10

About 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid

4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 68776473) has the molecular formula C28H23F2N3O6S and a molecular weight of 567.57 g/mol. Its IUPAC name is 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid
PubChem CID68776473
Molecular FormulaC28H23F2N3O6S
Molecular Weight567.57 g/mol
Exact Mass567.13
IUPAC Name4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)n2)cc1
InChIInChI=1S/C28H23F2N3O6S/c29-20-7-12-24(23(30)15-20)39-26(18-5-8-21(9-6-18)40(37,38)22-10-11-22)27(34)31-25-13-14-33(32-25)16-17-1-3-19(4-2-17)28(35)36/h1-9,12-15,22,26H,10-11,16H2,(H,35,36)(H,31,32,34)
InChIKeyXZSBIQDEYRTBRD-UHFFFAOYSA-N
XLogP4.60
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 25262588
2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 25262746
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 56592530
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 66616539
2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide
CID 67486482
6-[3-[[2-(4-Cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 68182453
6-[3-[[2-(4-Cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]pyridine-2,3-dicarboxylic acid
CID 68182598
3-[6-[[2-(4-Cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-3-pyridinyl]benzoic acid
CID 68182655
Tert-butyl 6-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]pyridine-3-carboxylate
CID 68191135
2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 68776344
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide
CID 68778082
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-piperidin-4-ylsulfonylphenyl)acetamide
CID 68778282

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid (CID 68776473) is 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)n2)cc1.
What is the InChIKey of 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is XZSBIQDEYRTBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O6S/c29-20-7-12-24(23(30)15-20)39-26(18-5-8-21(9-6-18)40(37,38)22-10-11-22)27(34)31-25-13-14-33(32-25)16-17-1-3-19(4-2-17)28(35)36/h1-9,12-15,22,26H,10-11,16H2,(H,35,36)(H,31,32,34).
What are the key properties of 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid?
4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 567.57 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 68776473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).