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

C23H24FN3O2S — CID 69081839

IUPAC5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccnc(-c2nc(C)cs2)c1
InChIInChI=1S/C23H24FN3O2S/c1-4-29-20-7-5-6-17(24)21(20)19-10-14(2)23(28)27(19)12-16-8-9-25-18(11-16)22-26-15(3)13-30-22/h5-9,11,13-14,19H,4,10,12H2,1-3H3
InChIKeyHIWAQRPJABXYFG-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.16
Rot. Bonds6

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

5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one (PubChem CID 69081839) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
PubChem CID69081839
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccnc(-c2nc(C)cs2)c1
InChIInChI=1S/C23H24FN3O2S/c1-4-29-20-7-5-6-17(24)21(20)19-10-14(2)23(28)27(19)12-16-8-9-25-18(11-16)22-26-15(3)13-30-22/h5-9,11,13-14,19H,4,10,12H2,1-3H3
InChIKeyHIWAQRPJABXYFG-UHFFFAOYSA-N
XLogP5.16
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one (CID 69081839) is 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one is CCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccnc(-c2nc(C)cs2)c1.
What is the InChIKey of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
The InChIKey is HIWAQRPJABXYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-4-29-20-7-5-6-17(24)21(20)19-10-14(2)23(28)27(19)12-16-8-9-25-18(11-16)22-26-15(3)13-30-22/h5-9,11,13-14,19H,4,10,12H2,1-3H3.
What are the key properties of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one?
5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one has a molecular weight of 425.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[2-(4-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69081839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).