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

C22H22F2N2O3 — CID 58452637

IUPAC3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCc1cc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)ccc1OC(F)F
InChIInChI=1S/C22H22F2N2O3/c1-12-10-14(4-8-19(12)29-22(23)24)17(11-15-5-9-20(27)25-15)18-7-6-16(13-2-3-13)21(28)26-18/h4,6-8,10-11,13,15,22H,2-3,5,9H2,1H3,(H,25,27)(H,26,28)/b17-11+/t15-/m1/s1
InChIKeyOZZRPDYCWJYKKH-QAEAHILHSA-N
MW400.43 g/mol
LogP3.87
Rot. Bonds6

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

3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 58452637) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID58452637
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCc1cc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)ccc1OC(F)F
InChIInChI=1S/C22H22F2N2O3/c1-12-10-14(4-8-19(12)29-22(23)24)17(11-15-5-9-20(27)25-15)18-7-6-16(13-2-3-13)21(28)26-18/h4,6-8,10-11,13,15,22H,2-3,5,9H2,1H3,(H,25,27)(H,26,28)/b17-11+/t15-/m1/s1
InChIKeyOZZRPDYCWJYKKH-QAEAHILHSA-N
XLogP3.87
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.87
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-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 58452637) is 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-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-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is Cc1cc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)ccc1OC(F)F.
What is the InChIKey of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is OZZRPDYCWJYKKH-QAEAHILHSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-12-10-14(4-8-19(12)29-22(23)24)17(11-15-5-9-20(27)25-15)18-7-6-16(13-2-3-13)21(28)26-18/h4,6-8,10-11,13,15,22H,2-3,5,9H2,1H3,(H,25,27)(H,26,28)/b17-11+/t15-/m1/s1.
What are the key properties of 3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-cyclopropyl-6-[(E)-1-[4-(difluoromethoxy)-3-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.87, 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-methylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 58452637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).