2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid

C24H29FN2O6S — CID 70298397

IUPAC2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CN1CCC(F)C1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C24H29FN2O6S/c1-26(23(28)12-17-6-8-21(9-7-17)34(2,31)32)22(15-27-11-10-19(25)14-27)18-4-3-5-20(13-18)33-16-24(29)30/h3-9,13,19,22H,10-12,14-16H2,1-2H3,(H,29,30)
InChIKeyZDVQGYUMPXPBMD-UHFFFAOYSA-N
MW492.57 g/mol
LogP2.34
Rot. Bonds10

About 2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid

2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 70298397) has the molecular formula C24H29FN2O6S and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
PubChem CID70298397
Molecular FormulaC24H29FN2O6S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CN1CCC(F)C1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C24H29FN2O6S/c1-26(23(28)12-17-6-8-21(9-7-17)34(2,31)32)22(15-27-11-10-19(25)14-27)18-4-3-5-20(13-18)33-16-24(29)30/h3-9,13,19,22H,10-12,14-16H2,1-2H3,(H,29,30)
InChIKeyZDVQGYUMPXPBMD-UHFFFAOYSA-N
XLogP2.34
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid (CID 70298397) is 2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CN1CCC(F)C1)c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is ZDVQGYUMPXPBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O6S/c1-26(23(28)12-17-6-8-21(9-7-17)34(2,31)32)22(15-27-11-10-19(25)14-27)18-4-3-5-20(13-18)33-16-24(29)30/h3-9,13,19,22H,10-12,14-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 492.57 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 70298397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).