2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid

C25H27FN2O6S — CID 144626954

IUPAC2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid
SMILESCN(Cc1cc(-c2ccccc2F)n(S(=O)c2cccc(OCC(=O)O)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H27FN2O6S/c1-25(2,3)34-24(31)27(4)14-17-12-22(20-10-5-6-11-21(20)26)28(15-17)35(32)19-9-7-8-18(13-19)33-16-23(29)30/h5-13,15H,14,16H2,1-4H3,(H,29,30)
InChIKeyUVCDXBGWDTWRLW-UHFFFAOYSA-N
MW502.56 g/mol
LogP4.70
Rot. Bonds8

About 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid

2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid (PubChem CID 144626954) has the molecular formula C25H27FN2O6S and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid
PubChem CID144626954
Molecular FormulaC25H27FN2O6S
Molecular Weight502.56 g/mol
Exact Mass502.16
IUPAC Name2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid
SMILESCN(Cc1cc(-c2ccccc2F)n(S(=O)c2cccc(OCC(=O)O)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H27FN2O6S/c1-25(2,3)34-24(31)27(4)14-17-12-22(20-10-5-6-11-21(20)26)28(15-17)35(32)19-9-7-8-18(13-19)33-16-23(29)30/h5-13,15H,14,16H2,1-4H3,(H,29,30)
InChIKeyUVCDXBGWDTWRLW-UHFFFAOYSA-N
XLogP4.70
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid (CID 144626954) is 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid is CN(Cc1cc(-c2ccccc2F)n(S(=O)c2cccc(OCC(=O)O)c2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid?
The InChIKey is UVCDXBGWDTWRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O6S/c1-25(2,3)34-24(31)27(4)14-17-12-22(20-10-5-6-11-21(20)26)28(15-17)35(32)19-9-7-8-18(13-19)33-16-23(29)30/h5-13,15H,14,16H2,1-4H3,(H,29,30).
What are the key properties of 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid?
2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid has a molecular weight of 502.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid is sourced from PubChem (CID 144626954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).