7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C14H10FN3O4S — CID 69218302

IUPAC7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCS(=O)(=O)c1ncc2cc(C(=O)O)n(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C14H10FN3O4S/c1-23(21,22)14-16-7-8-6-11(13(19)20)18(12(8)17-14)10-4-2-9(15)3-5-10/h2-7H,1H3,(H,19,20)
InChIKeyZFPBDZCMVVWWCX-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.66
Rot. Bonds3

About 7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 69218302) has the molecular formula C14H10FN3O4S and a molecular weight of 335.32 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID69218302
Molecular FormulaC14H10FN3O4S
Molecular Weight335.32 g/mol
Exact Mass335.04
IUPAC Name7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCS(=O)(=O)c1ncc2cc(C(=O)O)n(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C14H10FN3O4S/c1-23(21,22)14-16-7-8-6-11(13(19)20)18(12(8)17-14)10-4-2-9(15)3-5-10/h2-7H,1H3,(H,19,20)
InChIKeyZFPBDZCMVVWWCX-UHFFFAOYSA-N
XLogP1.66
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 69218302) is 7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CS(=O)(=O)c1ncc2cc(C(=O)O)n(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ZFPBDZCMVVWWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O4S/c1-23(21,22)14-16-7-8-6-11(13(19)20)18(12(8)17-14)10-4-2-9(15)3-5-10/h2-7H,1H3,(H,19,20).
What are the key properties of 7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 335.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 69218302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).