3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid

C27H25F2NO4S — CID 58438909

IUPAC3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(F)(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C27H25F2NO4S/c1-17-22(19-5-3-2-4-6-19)12-21(35-17)15-33-20-10-24(28)23-9-18(14-34-25(23)11-20)13-30-8-7-27(29,16-30)26(31)32/h2-6,9-12H,7-8,13-16H2,1H3,(H,31,32)
InChIKeyJCBMJWLKXYPYJE-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.72
Rot. Bonds7

About 3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58438909) has the molecular formula C27H25F2NO4S and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58438909
Molecular FormulaC27H25F2NO4S
Molecular Weight497.56 g/mol
Exact Mass497.15
IUPAC Name3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(F)(C(=O)O)C2)=C3)cc1-c1ccccc1
InChIInChI=1S/C27H25F2NO4S/c1-17-22(19-5-3-2-4-6-19)12-21(35-17)15-33-20-10-24(28)23-9-18(14-34-25(23)11-20)13-30-8-7-27(29,16-30)26(31)32/h2-6,9-12H,7-8,13-16H2,1H3,(H,31,32)
InChIKeyJCBMJWLKXYPYJE-UHFFFAOYSA-N
XLogP5.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 58438909) is 3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1sc(COc2cc(F)c3c(c2)OCC(CN2CCC(F)(C(=O)O)C2)=C3)cc1-c1ccccc1.
What is the InChIKey of 3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JCBMJWLKXYPYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO4S/c1-17-22(19-5-3-2-4-6-19)12-21(35-17)15-33-20-10-24(28)23-9-18(14-34-25(23)11-20)13-30-8-7-27(29,16-30)26(31)32/h2-6,9-12H,7-8,13-16H2,1H3,(H,31,32).
What are the key properties of 3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 497.56 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[[5-fluoro-7-[(5-methyl-4-phenylthiophen-2-yl)methoxy]-2H-chromen-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58438909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).