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

C21H19FN2O2S — CID 66708665

IUPAC(4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2F)[C@@H]1C(O)c1csc(-c2cccnc2)c1
InChIInChI=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
InChIKeySMAVTBPOOYGJNM-KDWTUPFUSA-N
MW382.46 g/mol
LogP4.00
Rot. Bonds4

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 CID66708665
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name(4R,5R)-4-(2-fluorophenyl)-5-[hydroxy-(5-pyridin-3-ylthiophen-3-yl)methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2F)[C@@H]1C(O)c1csc(-c2cccnc2)c1
InChIInChI=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
InChIKeySMAVTBPOOYGJNM-KDWTUPFUSA-N
XLogP4.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).