2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

C17H19FN4O4S — CID 53214917

IUPAC2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESCN(Cc1ncc(C(=O)O)c(N2CCCC2)n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O4S/c1-21(27(25,26)13-6-4-12(18)5-7-13)11-15-19-10-14(17(23)24)16(20-15)22-8-2-3-9-22/h4-7,10H,2-3,8-9,11H2,1H3,(H,23,24)
InChIKeyLARJNYGFZYGYNF-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.73
Rot. Bonds6

About 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 53214917) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID53214917
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC Name2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESCN(Cc1ncc(C(=O)O)c(N2CCCC2)n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O4S/c1-21(27(25,26)13-6-4-12(18)5-7-13)11-15-19-10-14(17(23)24)16(20-15)22-8-2-3-9-22/h4-7,10H,2-3,8-9,11H2,1H3,(H,23,24)
InChIKeyLARJNYGFZYGYNF-UHFFFAOYSA-N
XLogP1.73
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (CID 53214917) is 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is CN(Cc1ncc(C(=O)O)c(N2CCCC2)n1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is LARJNYGFZYGYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c1-21(27(25,26)13-6-4-12(18)5-7-13)11-15-19-10-14(17(23)24)16(20-15)22-8-2-3-9-22/h4-7,10H,2-3,8-9,11H2,1H3,(H,23,24).
What are the key properties of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).