5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C18H17F5N2O3 — CID 18648196

IUPAC5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1/C(C#N)=C1/CCCO1
InChIInChI=1S/C18H17F5N2O3/c1-8(2)6-9-12(10(7-24)11-4-3-5-28-11)15(18(21,22)23)25-14(16(19)20)13(9)17(26)27/h8,16H,3-6H2,1-2H3,(H,26,27)/b11-10-
InChIKeyNKTUSLNBZOUYAD-KHPPLWFESA-N
MW404.34 g/mol
LogP4.98
Rot. Bonds5

About 5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 18648196) has the molecular formula C18H17F5N2O3 and a molecular weight of 404.34 g/mol. Its IUPAC name is 5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID18648196
Molecular FormulaC18H17F5N2O3
Molecular Weight404.34 g/mol
Exact Mass404.12
IUPAC Name5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1/C(C#N)=C1/CCCO1
InChIInChI=1S/C18H17F5N2O3/c1-8(2)6-9-12(10(7-24)11-4-3-5-28-11)15(18(21,22)23)25-14(16(19)20)13(9)17(26)27/h8,16H,3-6H2,1-2H3,(H,26,27)/b11-10-
InChIKeyNKTUSLNBZOUYAD-KHPPLWFESA-N
XLogP4.98
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 18648196) is 5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1/C(C#N)=C1/CCCO1.
What is the InChIKey of 5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is NKTUSLNBZOUYAD-KHPPLWFESA-N. The full InChI is InChI=1S/C18H17F5N2O3/c1-8(2)6-9-12(10(7-24)11-4-3-5-28-11)15(18(21,22)23)25-14(16(19)20)13(9)17(26)27/h8,16H,3-6H2,1-2H3,(H,26,27)/b11-10-.
What are the key properties of 5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 404.34 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-cyano(oxolan-2-ylidene)methyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 18648196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).