4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one

C18H18F2N4O2 — CID 162437881

IUPAC4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one
SMILES[H]/N=c1/c(N2CC(c3c(F)cc(OC)cc3F)CC2=O)cccn1/C(C)=N/[H]
InChIInChI=1S/C18H18F2N4O2/c1-10(21)23-5-3-4-15(18(23)22)24-9-11(6-16(24)25)17-13(19)7-12(26-2)8-14(17)20/h3-5,7-8,11,21-22H,6,9H2,1-2H3/b21-10+,22-18-
InChIKeyOTGBJULVUMEUDB-AMRBFANRSA-N
MW360.36 g/mol
LogP2.62
Rot. Bonds3

About 4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one

4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one (PubChem CID 162437881) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one
PubChem CID162437881
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one
SMILES[H]/N=c1/c(N2CC(c3c(F)cc(OC)cc3F)CC2=O)cccn1/C(C)=N/[H]
InChIInChI=1S/C18H18F2N4O2/c1-10(21)23-5-3-4-15(18(23)22)24-9-11(6-16(24)25)17-13(19)7-12(26-2)8-14(17)20/h3-5,7-8,11,21-22H,6,9H2,1-2H3/b21-10+,22-18-
InChIKeyOTGBJULVUMEUDB-AMRBFANRSA-N
XLogP2.62
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-3-hydroxypropyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]pyridin-2-one
CID 162437799
3-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
CID 170367470
3-[(4R)-4-(2-fluoro-6-iodo-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-methoxyethyl)pyridin-2-one
CID 170366587
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide
CID 162437890
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-[3-methoxy-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]pyridin-2-one
CID 162437418
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-methoxyethyl)pyridin-2-one;4-(trifluoromethyl)benzamide
CID 162437923
(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-2-one
CID 142493849
5-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrimidin-4-one
CID 162437304
(4R)-1-(6-cyclopropyl-4-methoxy-2-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 170370379
6-ethyl-3-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
CID 170367683
3-[(4R)-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-1-yl]-1,4-dimethylpyridin-2-one
CID 170366841
3-[4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(1-hydroxy-3-methoxypropan-2-yl)sulfanylpyridin-2-one
CID 162437576

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one?
The IUPAC name of 4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one (CID 162437881) is 4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one?
The canonical SMILES for 4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one is [H]/N=c1/c(N2CC(c3c(F)cc(OC)cc3F)CC2=O)cccn1/C(C)=N/[H].
What is the InChIKey of 4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one?
The InChIKey is OTGBJULVUMEUDB-AMRBFANRSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c1-10(21)23-5-3-4-15(18(23)22)24-9-11(6-16(24)25)17-13(19)7-12(26-2)8-14(17)20/h3-5,7-8,11,21-22H,6,9H2,1-2H3/b21-10+,22-18-.
What are the key properties of 4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one?
4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one has a molecular weight of 360.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethanimidoyl-2-imino-3-pyridinyl)pyrrolidin-2-one is sourced from PubChem (CID 162437881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).