3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

C21H19F3N2O3 — CID 58452286

IUPAC3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESO=C1CC[C@H](/C=C(\c2ccc(OC(F)F)c(F)c2)c2ccc(C3CC3)c(=O)[nH]2)N1
InChIInChI=1S/C21H19F3N2O3/c22-16-9-12(3-7-18(16)29-21(23)24)15(10-13-4-8-19(27)25-13)17-6-5-14(11-1-2-11)20(28)26-17/h3,5-7,9-11,13,21H,1-2,4,8H2,(H,25,27)(H,26,28)/b15-10+/t13-/m1/s1
InChIKeyAKMAVJYXOJJLOH-QQFZQELXSA-N
MW404.39 g/mol
LogP3.70
Rot. Bonds6

About 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 58452286) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID58452286
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESO=C1CC[C@H](/C=C(\c2ccc(OC(F)F)c(F)c2)c2ccc(C3CC3)c(=O)[nH]2)N1
InChIInChI=1S/C21H19F3N2O3/c22-16-9-12(3-7-18(16)29-21(23)24)15(10-13-4-8-19(27)25-13)17-6-5-14(11-1-2-11)20(28)26-17/h3,5-7,9-11,13,21H,1-2,4,8H2,(H,25,27)(H,26,28)/b15-10+/t13-/m1/s1
InChIKeyAKMAVJYXOJJLOH-QQFZQELXSA-N
XLogP3.70
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 58452286) is 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is O=C1CC[C@H](/C=C(\c2ccc(OC(F)F)c(F)c2)c2ccc(C3CC3)c(=O)[nH]2)N1.
What is the InChIKey of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is AKMAVJYXOJJLOH-QQFZQELXSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c22-16-9-12(3-7-18(16)29-21(23)24)15(10-13-4-8-19(27)25-13)17-6-5-14(11-1-2-11)20(28)26-17/h3,5-7,9-11,13,21H,1-2,4,8H2,(H,25,27)(H,26,28)/b15-10+/t13-/m1/s1.
What are the key properties of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 404.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 58452286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).