5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one

C22H22FN3O2S — CID 69081607

IUPAC5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccnc(-c2ncc(C)s2)c1
InChIInChI=1S/C22H22FN3O2S/c1-13-9-18(20-16(23)5-4-6-19(20)28-3)26(22(13)27)12-15-7-8-24-17(10-15)21-25-11-14(2)29-21/h4-8,10-11,13,18H,9,12H2,1-3H3
InChIKeyNPKJTUYDYQQLQJ-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.77
Rot. Bonds5

About 5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one

5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one (PubChem CID 69081607) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
PubChem CID69081607
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccnc(-c2ncc(C)s2)c1
InChIInChI=1S/C22H22FN3O2S/c1-13-9-18(20-16(23)5-4-6-19(20)28-3)26(22(13)27)12-15-7-8-24-17(10-15)21-25-11-14(2)29-21/h4-8,10-11,13,18H,9,12H2,1-3H3
InChIKeyNPKJTUYDYQQLQJ-UHFFFAOYSA-N
XLogP4.77
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one (CID 69081607) is 5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one is COc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccnc(-c2ncc(C)s2)c1.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
The InChIKey is NPKJTUYDYQQLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13-9-18(20-16(23)5-4-6-19(20)28-3)26(22(13)27)12-15-7-8-24-17(10-15)21-25-11-14(2)29-21/h4-8,10-11,13,18H,9,12H2,1-3H3.
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one has a molecular weight of 411.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69081607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).