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

C19H16F2N4O — CID 136997349

IUPAC3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one
SMILES[H]/N=C(\c1cccc(CN)c1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O
InChIInChI=1S/C19H16F2N4O/c20-13-5-2-6-14(21)18(13)25-15-7-8-24-19(26)16(15)17(23)12-4-1-3-11(9-12)10-22/h1-9,23H,10,22H2,(H2,24,25,26)/b23-17+
InChIKeyFKYKIJGCKAHYOE-HAVVHWLPSA-N
MW354.36 g/mol
LogP3.27
Rot. Bonds5

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

3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one (PubChem CID 136997349) has the molecular formula C19H16F2N4O and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one
PubChem CID136997349
Molecular FormulaC19H16F2N4O
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one
SMILES[H]/N=C(\c1cccc(CN)c1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O
InChIInChI=1S/C19H16F2N4O/c20-13-5-2-6-14(21)18(13)25-15-7-8-24-19(26)16(15)17(23)12-4-1-3-11(9-12)10-22/h1-9,23H,10,22H2,(H2,24,25,26)/b23-17+
InChIKeyFKYKIJGCKAHYOE-HAVVHWLPSA-N
XLogP3.27
TPSA94.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.27
H-Bond Donors ≤ 54
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 3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one?
The IUPAC name of 3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one (CID 136997349) is 3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one?
The canonical SMILES for 3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one is [H]/N=C(\c1cccc(CN)c1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O.
What is the InChIKey of 3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one?
The InChIKey is FKYKIJGCKAHYOE-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H16F2N4O/c20-13-5-2-6-14(21)18(13)25-15-7-8-24-19(26)16(15)17(23)12-4-1-3-11(9-12)10-22/h1-9,23H,10,22H2,(H2,24,25,26)/b23-17+.
What are the key properties of 3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one?
3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one has a molecular weight of 354.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)benzenecarboximidoyl]-4-(2,6-difluoroanilino)-1H-pyridin-2-one is sourced from PubChem (CID 136997349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).