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

C23H22F2N4O — CID 136997296

IUPAC4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one
SMILES[H]/N=C(\c1cccc(CN2CCCC2)c1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O
InChIInChI=1S/C23H22F2N4O/c24-17-7-4-8-18(25)22(17)28-19-9-10-27-23(30)20(19)21(26)16-6-3-5-15(13-16)14-29-11-1-2-12-29/h3-10,13,26H,1-2,11-12,14H2,(H2,27,28,30)/b26-21+
InChIKeyMAHHQSLYQBEAGC-YYADALCUSA-N
MW408.45 g/mol
LogP4.41
Rot. Bonds6

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

4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one (PubChem CID 136997296) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one
PubChem CID136997296
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one
SMILES[H]/N=C(\c1cccc(CN2CCCC2)c1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O
InChIInChI=1S/C23H22F2N4O/c24-17-7-4-8-18(25)22(17)28-19-9-10-27-23(30)20(19)21(26)16-6-3-5-15(13-16)14-29-11-1-2-12-29/h3-10,13,26H,1-2,11-12,14H2,(H2,27,28,30)/b26-21+
InChIKeyMAHHQSLYQBEAGC-YYADALCUSA-N
XLogP4.41
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.41
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-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one?
The IUPAC name of 4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one (CID 136997296) is 4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one?
The canonical SMILES for 4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one is [H]/N=C(\c1cccc(CN2CCCC2)c1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O.
What is the InChIKey of 4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one?
The InChIKey is MAHHQSLYQBEAGC-YYADALCUSA-N. The full InChI is InChI=1S/C23H22F2N4O/c24-17-7-4-8-18(25)22(17)28-19-9-10-27-23(30)20(19)21(26)16-6-3-5-15(13-16)14-29-11-1-2-12-29/h3-10,13,26H,1-2,11-12,14H2,(H2,27,28,30)/b26-21+.
What are the key properties of 4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one?
4-(2,6-difluoroanilino)-3-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one has a molecular weight of 408.45 g/mol, XLogP of 4.41, 6 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-[3-(pyrrolidin-1-ylmethyl)benzenecarboximidoyl]-1H-pyridin-2-one is sourced from PubChem (CID 136997296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).