5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C17H17F3N2O3 — CID 68935467

IUPAC5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCc1c(CCCN)cc(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O3/c1-10-11(4-3-7-21)8-14(16(24)25)15(23)22(10)13-6-2-5-12(9-13)17(18,19)20/h2,5-6,8-9H,3-4,7,21H2,1H3,(H,24,25)
InChIKeyOYNBMTWGOPIHKX-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.75
Rot. Bonds5

About 5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 68935467) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is 5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID68935467
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCc1c(CCCN)cc(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O3/c1-10-11(4-3-7-21)8-14(16(24)25)15(23)22(10)13-6-2-5-12(9-13)17(18,19)20/h2,5-6,8-9H,3-4,7,21H2,1H3,(H,24,25)
InChIKeyOYNBMTWGOPIHKX-UHFFFAOYSA-N
XLogP2.75
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 68935467) is 5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is Cc1c(CCCN)cc(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is OYNBMTWGOPIHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-10-11(4-3-7-21)8-14(16(24)25)15(23)22(10)13-6-2-5-12(9-13)17(18,19)20/h2,5-6,8-9H,3-4,7,21H2,1H3,(H,24,25).
What are the key properties of 5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 354.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68935467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).