5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C14H13F5N2O2 — CID 19813996

IUPAC5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CC#N)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C14H13F5N2O2/c1-6(2)5-8-7(3-4-20)11(14(17,18)19)21-10(12(15)16)9(8)13(22)23/h6,12H,3,5H2,1-2H3,(H,22,23)
InChIKeyMSPUJEOXMMQUKG-UHFFFAOYSA-N
MW336.26 g/mol
LogP4.00
Rot. Bonds5

About 5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 19813996) has the molecular formula C14H13F5N2O2 and a molecular weight of 336.26 g/mol. Its IUPAC name is 5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID19813996
Molecular FormulaC14H13F5N2O2
Molecular Weight336.26 g/mol
Exact Mass336.09
IUPAC Name5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CC#N)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C14H13F5N2O2/c1-6(2)5-8-7(3-4-20)11(14(17,18)19)21-10(12(15)16)9(8)13(22)23/h6,12H,3,5H2,1-2H3,(H,22,23)
InChIKeyMSPUJEOXMMQUKG-UHFFFAOYSA-N
XLogP4.00
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 19813996) is 5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(CC#N)c(C(F)(F)F)nc(C(F)F)c1C(=O)O.
What is the InChIKey of 5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is MSPUJEOXMMQUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N2O2/c1-6(2)5-8-7(3-4-20)11(14(17,18)19)21-10(12(15)16)9(8)13(22)23/h6,12H,3,5H2,1-2H3,(H,22,23).
What are the key properties of 5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 336.26 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19813996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).