2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid

C17H13F3N2O5 — CID 169406591

IUPAC2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C3(C(F)(F)F)CC3)cc2)c1C(=O)O
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)16(5-6-16)8-3-1-7(2-4-8)9-10(14(24)25)12(21)22-13(23)11(9)15(26)27/h1-4H,5-6H2,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyJMPOZPOJSZHGPX-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.61
Rot. Bonds4

About 2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid

2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406591) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406591
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C3(C(F)(F)F)CC3)cc2)c1C(=O)O
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)16(5-6-16)8-3-1-7(2-4-8)9-10(14(24)25)12(21)22-13(23)11(9)15(26)27/h1-4H,5-6H2,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyJMPOZPOJSZHGPX-UHFFFAOYSA-N
XLogP2.61
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid (CID 169406591) is 2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C3(C(F)(F)F)CC3)cc2)c1C(=O)O.
What is the InChIKey of 2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is JMPOZPOJSZHGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c18-17(19,20)16(5-6-16)8-3-1-7(2-4-8)9-10(14(24)25)12(21)22-13(23)11(9)15(26)27/h1-4H,5-6H2,(H,24,25)(H,26,27)(H3,21,22,23).
What are the key properties of 2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid?
2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 382.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-4-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).