3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one

C17H17FN6O2 — CID 136777682

IUPAC3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2C[C@H]2CCCN2C(=O)c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C17H17FN6O2/c1-10-19-15-14(16(25)20-10)21-22-24(15)9-11-5-4-8-23(11)17(26)12-6-2-3-7-13(12)18/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,19,20,25)/t11-/m1/s1
InChIKeyPOUFLEWAESOHJO-LLVKDONJSA-N
MW356.36 g/mol
LogP1.27
Rot. Bonds3

About 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one

3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136777682) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136777682
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Name3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2C[C@H]2CCCN2C(=O)c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C17H17FN6O2/c1-10-19-15-14(16(25)20-10)21-22-24(15)9-11-5-4-8-23(11)17(26)12-6-2-3-7-13(12)18/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,19,20,25)/t11-/m1/s1
InChIKeyPOUFLEWAESOHJO-LLVKDONJSA-N
XLogP1.27
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136777682) is 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1nc2c(nnn2C[C@H]2CCCN2C(=O)c2ccccc2F)c(=O)[nH]1.
What is the InChIKey of 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is POUFLEWAESOHJO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17FN6O2/c1-10-19-15-14(16(25)20-10)21-22-24(15)9-11-5-4-8-23(11)17(26)12-6-2-3-7-13(12)18/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,19,20,25)/t11-/m1/s1.
What are the key properties of 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 356.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136777682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).