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

C21H19ClF2N2O3 — CID 53247587

IUPAC6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
SMILESO=C1CC[C@H](/C=C(\c2ccc(OC(F)F)c(Cl)c2)c2ccc(C3CC3)c(=O)[nH]2)N1
InChIInChI=1S/C21H19ClF2N2O3/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
InChIKeyNEARPHFTSHTEBV-QQFZQELXSA-N
MW420.84 g/mol
LogP4.22
Rot. Bonds6

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

6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one (PubChem CID 53247587) has the molecular formula C21H19ClF2N2O3 and a molecular weight of 420.84 g/mol. Its IUPAC name is 6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
PubChem CID53247587
Molecular FormulaC21H19ClF2N2O3
Molecular Weight420.84 g/mol
Exact Mass420.11
IUPAC Name6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
SMILESO=C1CC[C@H](/C=C(\c2ccc(OC(F)F)c(Cl)c2)c2ccc(C3CC3)c(=O)[nH]2)N1
InChIInChI=1S/C21H19ClF2N2O3/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
InChIKeyNEARPHFTSHTEBV-QQFZQELXSA-N
XLogP4.22
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?
The IUPAC name of 6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one (CID 53247587) is 6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?
The canonical SMILES for 6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one is O=C1CC[C@H](/C=C(\c2ccc(OC(F)F)c(Cl)c2)c2ccc(C3CC3)c(=O)[nH]2)N1.
What is the InChIKey of 6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?
The InChIKey is NEARPHFTSHTEBV-QQFZQELXSA-N. The full InChI is InChI=1S/C21H19ClF2N2O3/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 6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?
6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one has a molecular weight of 420.84 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one is sourced from PubChem (CID 53247587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).