(2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid

C23H18F2N6O3 — CID 118162645

IUPAC(2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](F)CN1C(=O)Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1
InChIInChI=1S/C23H18F2N6O3/c24-15-8-19(21(32)33)30(12-15)23(34)27-16-6-7-18(25)17(9-16)20-28-22-26-10-14(11-31(22)29-20)13-4-2-1-3-5-13/h1-7,9-11,15,19H,8,12H2,(H,27,34)(H,32,33)/t15-,19+/m1/s1
InChIKeyRJMYDSSPWRETSL-BEFAXECRSA-N
MW464.43 g/mol
LogP3.63
Rot. Bonds4

About (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118162645) has the molecular formula C23H18F2N6O3 and a molecular weight of 464.43 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID118162645
Molecular FormulaC23H18F2N6O3
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name(2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](F)CN1C(=O)Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1
InChIInChI=1S/C23H18F2N6O3/c24-15-8-19(21(32)33)30(12-15)23(34)27-16-6-7-18(25)17(9-16)20-28-22-26-10-14(11-31(22)29-20)13-4-2-1-3-5-13/h1-7,9-11,15,19H,8,12H2,(H,27,34)(H,32,33)/t15-,19+/m1/s1
InChIKeyRJMYDSSPWRETSL-BEFAXECRSA-N
XLogP3.63
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 118162645) is (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RJMYDSSPWRETSL-BEFAXECRSA-N. The full InChI is InChI=1S/C23H18F2N6O3/c24-15-8-19(21(32)33)30(12-15)23(34)27-16-6-7-18(25)17(9-16)20-28-22-26-10-14(11-31(22)29-20)13-4-2-1-3-5-13/h1-7,9-11,15,19H,8,12H2,(H,27,34)(H,32,33)/t15-,19+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 464.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118162645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).