ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate

C23H26F5N3O3 — CID 169250604

IUPACethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(C(F)(F)F)nc2N2CCCC(F)(F)CC2)[nH]c(C)c(C)c1=O
InChIInChI=1S/C23H26F5N3O3/c1-5-34-21(33)16-17(29-14(4)13(3)18(16)32)15-11-12(2)19(23(26,27)28)30-20(15)31-9-6-7-22(24,25)8-10-31/h11H,5-10H2,1-4H3,(H,29,32)
InChIKeyGAEMONRSGDPUGN-UHFFFAOYSA-N
MW487.47 g/mol
LogP5.18
Rot. Bonds4

About ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate

ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 169250604) has the molecular formula C23H26F5N3O3 and a molecular weight of 487.47 g/mol. Its IUPAC name is ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate
PubChem CID169250604
Molecular FormulaC23H26F5N3O3
Molecular Weight487.47 g/mol
Exact Mass487.19
IUPAC Nameethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(C(F)(F)F)nc2N2CCCC(F)(F)CC2)[nH]c(C)c(C)c1=O
InChIInChI=1S/C23H26F5N3O3/c1-5-34-21(33)16-17(29-14(4)13(3)18(16)32)15-11-12(2)19(23(26,27)28)30-20(15)31-9-6-7-22(24,25)8-10-31/h11H,5-10H2,1-4H3,(H,29,32)
InChIKeyGAEMONRSGDPUGN-UHFFFAOYSA-N
XLogP5.18
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250441
ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250883
6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one
CID 169250704
ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250472
ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250850
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169123805
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169124374
methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate
CID 169124268
ethyl 2-(4,4-difluoroazepan-1-yl)-1,7-naphthyridine-3-carboxylate
CID 169263973
benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate
CID 169264201
[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169248995
2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 176694105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate (CID 169250604) is ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2cc(C)c(C(F)(F)F)nc2N2CCCC(F)(F)CC2)[nH]c(C)c(C)c1=O.
What is the InChIKey of ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is GAEMONRSGDPUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F5N3O3/c1-5-34-21(33)16-17(29-14(4)13(3)18(16)32)15-11-12(2)19(23(26,27)28)30-20(15)31-9-6-7-22(24,25)8-10-31/h11H,5-10H2,1-4H3,(H,29,32).
What are the key properties of ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate?
ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 487.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 169250604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).