3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one

C18H22F3N3O2 — CID 22327256

IUPAC3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one
SMILESCc1c(CNCCN)c(=O)c(OCF)c(C)n1Cc1c(F)cccc1F
InChIInChI=1S/C18H22F3N3O2/c1-11-13(8-23-7-6-22)17(25)18(26-10-19)12(2)24(11)9-14-15(20)4-3-5-16(14)21/h3-5,23H,6-10,22H2,1-2H3
InChIKeyQHCFVUSCQFNBTA-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.15
Rot. Bonds8

About 3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one

3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one (PubChem CID 22327256) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one
PubChem CID22327256
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one
SMILESCc1c(CNCCN)c(=O)c(OCF)c(C)n1Cc1c(F)cccc1F
InChIInChI=1S/C18H22F3N3O2/c1-11-13(8-23-7-6-22)17(25)18(26-10-19)12(2)24(11)9-14-15(20)4-3-5-16(14)21/h3-5,23H,6-10,22H2,1-2H3
InChIKeyQHCFVUSCQFNBTA-UHFFFAOYSA-N
XLogP2.15
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one?
The IUPAC name of 3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one (CID 22327256) is 3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one.
What is the SMILES notation for 3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one?
The canonical SMILES for 3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one is Cc1c(CNCCN)c(=O)c(OCF)c(C)n1Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one?
The InChIKey is QHCFVUSCQFNBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-11-13(8-23-7-6-22)17(25)18(26-10-19)12(2)24(11)9-14-15(20)4-3-5-16(14)21/h3-5,23H,6-10,22H2,1-2H3.
What are the key properties of 3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one?
3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one has a molecular weight of 369.39 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoethylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-5-(fluoromethoxy)-2,6-dimethylpyridin-4-one is sourced from PubChem (CID 22327256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).