4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one

C22H18F2N4O2 — CID 136997351

IUPAC4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one
SMILES[H]/N=C(\c1ccc(N2CCCC2=O)cc1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O
InChIInChI=1S/C22H18F2N4O2/c23-15-3-1-4-16(24)21(15)27-17-10-11-26-22(30)19(17)20(25)13-6-8-14(9-7-13)28-12-2-5-18(28)29/h1,3-4,6-11,25H,2,5,12H2,(H2,26,27,30)/b25-20+
InChIKeyUUFGQBMRODHYTL-LKUDQCMESA-N
MW408.41 g/mol
LogP3.94
Rot. Bonds5

About 4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one

4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one (PubChem CID 136997351) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one
PubChem CID136997351
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one
SMILES[H]/N=C(\c1ccc(N2CCCC2=O)cc1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O
InChIInChI=1S/C22H18F2N4O2/c23-15-3-1-4-16(24)21(15)27-17-10-11-26-22(30)19(17)20(25)13-6-8-14(9-7-13)28-12-2-5-18(28)29/h1,3-4,6-11,25H,2,5,12H2,(H2,26,27,30)/b25-20+
InChIKeyUUFGQBMRODHYTL-LKUDQCMESA-N
XLogP3.94
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one?
The IUPAC name of 4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one (CID 136997351) is 4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one?
The canonical SMILES for 4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one is [H]/N=C(\c1ccc(N2CCCC2=O)cc1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O.
What is the InChIKey of 4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one?
The InChIKey is UUFGQBMRODHYTL-LKUDQCMESA-N. The full InChI is InChI=1S/C22H18F2N4O2/c23-15-3-1-4-16(24)21(15)27-17-10-11-26-22(30)19(17)20(25)13-6-8-14(9-7-13)28-12-2-5-18(28)29/h1,3-4,6-11,25H,2,5,12H2,(H2,26,27,30)/b25-20+.
What are the key properties of 4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one?
4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one has a molecular weight of 408.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoroanilino)-3-[4-(2-oxopyrrolidin-1-yl)benzenecarboximidoyl]-1H-pyridin-2-one is sourced from PubChem (CID 136997351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).