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

C21H19F3N2O2 — CID 53245893

IUPAC3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESO=C1CC[C@H](/C=C(\c2ccc(C(F)F)c(F)c2)c2ccc(C3CC3)c(=O)[nH]2)N1
InChIInChI=1S/C21H19F3N2O2/c22-17-9-12(3-5-15(17)20(23)24)16(10-13-4-8-19(27)25-13)18-7-6-14(11-1-2-11)21(28)26-18/h3,5-7,9-11,13,20H,1-2,4,8H2,(H,25,27)(H,26,28)/b16-10+/t13-/m1/s1
InChIKeySLILTTKSEXIDIF-BVTUPMQUSA-N
MW388.39 g/mol
LogP4.04
Rot. Bonds5

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

3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 53245893) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID53245893
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESO=C1CC[C@H](/C=C(\c2ccc(C(F)F)c(F)c2)c2ccc(C3CC3)c(=O)[nH]2)N1
InChIInChI=1S/C21H19F3N2O2/c22-17-9-12(3-5-15(17)20(23)24)16(10-13-4-8-19(27)25-13)18-7-6-14(11-1-2-11)21(28)26-18/h3,5-7,9-11,13,20H,1-2,4,8H2,(H,25,27)(H,26,28)/b16-10+/t13-/m1/s1
InChIKeySLILTTKSEXIDIF-BVTUPMQUSA-N
XLogP4.04
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 53245893) is 3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-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-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is O=C1CC[C@H](/C=C(\c2ccc(C(F)F)c(F)c2)c2ccc(C3CC3)c(=O)[nH]2)N1.
What is the InChIKey of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is SLILTTKSEXIDIF-BVTUPMQUSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c22-17-9-12(3-5-15(17)20(23)24)16(10-13-4-8-19(27)25-13)18-7-6-14(11-1-2-11)21(28)26-18/h3,5-7,9-11,13,20H,1-2,4,8H2,(H,25,27)(H,26,28)/b16-10+/t13-/m1/s1.
What are the key properties of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 388.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 53245893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).