(3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid

C17H16FN5O2 — CID 70777687

IUPAC(3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2nc3ncccn3n2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H16FN5O2/c18-12-4-1-3-11(7-12)13-8-22(9-14(13)16(24)25)10-15-20-17-19-5-2-6-23(17)21-15/h1-7,13-14H,8-10H2,(H,24,25)/t13-,14+/m0/s1
InChIKeyYRMWKLFXMYHNOM-UONOGXRCSA-N
MW341.35 g/mol
LogP1.56
Rot. Bonds4

About (3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 70777687) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is (3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID70777687
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name(3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2nc3ncccn3n2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H16FN5O2/c18-12-4-1-3-11(7-12)13-8-22(9-14(13)16(24)25)10-15-20-17-19-5-2-6-23(17)21-15/h1-7,13-14H,8-10H2,(H,24,25)/t13-,14+/m0/s1
InChIKeyYRMWKLFXMYHNOM-UONOGXRCSA-N
XLogP1.56
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid (CID 70777687) is (3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2nc3ncccn3n2)C[C@H]1c1cccc(F)c1.
What is the InChIKey of (3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YRMWKLFXMYHNOM-UONOGXRCSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-12-4-1-3-11(7-12)13-8-22(9-14(13)16(24)25)10-15-20-17-19-5-2-6-23(17)21-15/h1-7,13-14H,8-10H2,(H,24,25)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70777687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).