(4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one

C21H19FN2O2S — CID 66708665

About (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one

(4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one (PubChem CID 66708665) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one
• PubChem CID: 66708665
• Molecular Formula: C21H19FN2O2S
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.12
• IUPAC Name: (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one
• SMILES: CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1C(O)c1csc(-c2cccnc2)c1
• InChI: InChI=1S/C21H19FN2O2S/c1-24-19(25)10-16(15-6-2-3-7-17(15)22)20(24)21(26)14-9-18(27-12-14)13-5-4-8-23-11-13/h2-9,11-12,16,20-21,26H,10H2,1H3/t16-,20-,21?/m1/s1
• InChIKey: SMAVTBPOOYGJNM-KDWTUPFUSA-N
• XLogP: 4.00
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one?

The IUPAC name of (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one (CID 66708665) is (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one.

What is the SMILES notation for (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one?

The canonical SMILES for (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1C(O)c1csc(-c2cccnc2)c1.

What is the InChIKey of (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one?

The InChIKey is SMAVTBPOOYGJNM-KDWTUPFUSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-24-19(25)10-16(15-6-2-3-7-17(15)22)20(24)21(26)14-9-18(27-12-14)13-5-4-8-23-11-13/h2-9,11-12,16,20-21,26H,10H2,1H3/t16-,20-,21?/m1/s1.

What are the key properties of (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one?

(4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one has a molecular weight of 382.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 66708665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).