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

C22H19F2N3O6S — CID 68778570

IUPAC2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C22H19F2N3O6S/c23-14-3-8-18(17(24)11-14)33-21(22(30)25-19-9-10-27(26-19)12-20(28)29)13-1-4-15(5-2-13)34(31,32)16-6-7-16/h1-5,8-11,16,21H,6-7,12H2,(H,28,29)(H,25,26,30)
InChIKeyXRSMBLOGZZNGCD-UHFFFAOYSA-N
MW491.47 g/mol
LogP2.94
Rot. Bonds9

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

2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 68778570) has the molecular formula C22H19F2N3O6S and a molecular weight of 491.47 g/mol. Its IUPAC name is 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID68778570
Molecular FormulaC22H19F2N3O6S
Molecular Weight491.47 g/mol
Exact Mass491.10
IUPAC Name2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C22H19F2N3O6S/c23-14-3-8-18(17(24)11-14)33-21(22(30)25-19-9-10-27(26-19)12-20(28)29)13-1-4-15(5-2-13)34(31,32)16-6-7-16/h1-5,8-11,16,21H,6-7,12H2,(H,28,29)(H,25,26,30)
InChIKeyXRSMBLOGZZNGCD-UHFFFAOYSA-N
XLogP2.94
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)-N-(1H-pyrazol-5-yl)propanamide
CID 24961240
2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 25262588
2-(3-chloro-4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 25262745
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-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)-N-(1H-pyrazol-5-yl)acetamide
CID 66619068
2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide
CID 67486482
2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1H-pyrazol-5-yl)acetamide
CID 67486544
6-[3-[[2-(4-Cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 68182453
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid (CID 68778570) is 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)n1.
What is the InChIKey of 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is XRSMBLOGZZNGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O6S/c23-14-3-8-18(17(24)11-14)33-21(22(30)25-19-9-10-27(26-19)12-20(28)29)13-1-4-15(5-2-13)34(31,32)16-6-7-16/h1-5,8-11,16,21H,6-7,12H2,(H,28,29)(H,25,26,30).
What are the key properties of 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 491.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 68778570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).