2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide

C23H26F4N4O3 — CID 123841619

IUPAC2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide
SMILES[H]/N=C(/C/C(=N\C)NC(=O)Cc1ccc(-c2c[nH]c(=O)c(OCC)c2)cc1F)C(C)(C)C(F)(F)F
InChIInChI=1S/C23H26F4N4O3/c1-5-34-17-9-15(12-30-21(17)33)13-6-7-14(16(24)8-13)10-20(32)31-19(29-4)11-18(28)22(2,3)23(25,26)27/h6-9,12,28H,5,10-11H2,1-4H3,(H,30,33)(H,29,31,32)/b28-18-
InChIKeyYEKVZTVRTQRYOD-VEILYXNESA-N
MW482.48 g/mol
LogP4.27
Rot. Bonds8

About 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide

2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide (PubChem CID 123841619) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide
PubChem CID123841619
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC Name2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide
SMILES[H]/N=C(/C/C(=N\C)NC(=O)Cc1ccc(-c2c[nH]c(=O)c(OCC)c2)cc1F)C(C)(C)C(F)(F)F
InChIInChI=1S/C23H26F4N4O3/c1-5-34-17-9-15(12-30-21(17)33)13-6-7-14(16(24)8-13)10-20(32)31-19(29-4)11-18(28)22(2,3)23(25,26)27/h6-9,12,28H,5,10-11H2,1-4H3,(H,30,33)(H,29,31,32)/b28-18-
InChIKeyYEKVZTVRTQRYOD-VEILYXNESA-N
XLogP4.27
TPSA107.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide?
The IUPAC name of 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide (CID 123841619) is 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide.
What is the SMILES notation for 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide?
The canonical SMILES for 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide is [H]/N=C(/C/C(=N\C)NC(=O)Cc1ccc(-c2c[nH]c(=O)c(OCC)c2)cc1F)C(C)(C)C(F)(F)F.
What is the InChIKey of 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide?
The InChIKey is YEKVZTVRTQRYOD-VEILYXNESA-N. The full InChI is InChI=1S/C23H26F4N4O3/c1-5-34-17-9-15(12-30-21(17)33)13-6-7-14(16(24)8-13)10-20(32)31-19(29-4)11-18(28)22(2,3)23(25,26)27/h6-9,12,28H,5,10-11H2,1-4H3,(H,30,33)(H,29,31,32)/b28-18-.
What are the key properties of 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide?
2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide has a molecular weight of 482.48 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[N-methyl-C-(4,4,4-trifluoro-2-imino-3,3-dimethylbutyl)carbonimidoyl]acetamide is sourced from PubChem (CID 123841619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).