4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid

C17H18FN7O4S — CID 66648937

IUPAC4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2nnn3C2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C17H18FN7O4S/c1-30(28,29)11-2-3-13(12(18)8-11)21-15-14-16(20-9-19-15)25(23-22-14)10-4-6-24(7-5-10)17(26)27/h2-3,8-10H,4-7H2,1H3,(H,26,27)(H,19,20,21)
InChIKeyRRALSESHNUWRJB-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.82
Rot. Bonds4

About 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid

4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid (PubChem CID 66648937) has the molecular formula C17H18FN7O4S and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
PubChem CID66648937
Molecular FormulaC17H18FN7O4S
Molecular Weight435.44 g/mol
Exact Mass435.11
IUPAC Name4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2nnn3C2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C17H18FN7O4S/c1-30(28,29)11-2-3-13(12(18)8-11)21-15-14-16(20-9-19-15)25(23-22-14)10-4-6-24(7-5-10)17(26)27/h2-3,8-10H,4-7H2,1H3,(H,26,27)(H,19,20,21)
InChIKeyRRALSESHNUWRJB-UHFFFAOYSA-N
XLogP1.82
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid (CID 66648937) is 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(Nc2ncnc3c2nnn3C2CCN(C(=O)O)CC2)c(F)c1.
What is the InChIKey of 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid?
The InChIKey is RRALSESHNUWRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN7O4S/c1-30(28,29)11-2-3-13(12(18)8-11)21-15-14-16(20-9-19-15)25(23-22-14)10-4-6-24(7-5-10)17(26)27/h2-3,8-10H,4-7H2,1H3,(H,26,27)(H,19,20,21).
What are the key properties of 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid?
4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 435.44 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-fluoro-4-methylsulfonylanilino)triazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66648937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).