5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid

C22H24FN5O3 — CID 146146848

IUPAC5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid
SMILESCCCC(C)C(=O)N(Cc1ccc(F)cc1)Cc1cn(-c2cncc(C(=O)O)c2)nn1
InChIInChI=1S/C22H24FN5O3/c1-3-4-15(2)21(29)27(12-16-5-7-18(23)8-6-16)13-19-14-28(26-25-19)20-9-17(22(30)31)10-24-11-20/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,30,31)
InChIKeyNXEBKZBNLPPQCF-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.46
Rot. Bonds9

About 5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid

5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 146146848) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid
PubChem CID146146848
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid
SMILESCCCC(C)C(=O)N(Cc1ccc(F)cc1)Cc1cn(-c2cncc(C(=O)O)c2)nn1
InChIInChI=1S/C22H24FN5O3/c1-3-4-15(2)21(29)27(12-16-5-7-18(23)8-6-16)13-19-14-28(26-25-19)20-9-17(22(30)31)10-24-11-20/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,30,31)
InChIKeyNXEBKZBNLPPQCF-UHFFFAOYSA-N
XLogP3.46
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid (CID 146146848) is 5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid is CCCC(C)C(=O)N(Cc1ccc(F)cc1)Cc1cn(-c2cncc(C(=O)O)c2)nn1.
What is the InChIKey of 5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is NXEBKZBNLPPQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-3-4-15(2)21(29)27(12-16-5-7-18(23)8-6-16)13-19-14-28(26-25-19)20-9-17(22(30)31)10-24-11-20/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,30,31).
What are the key properties of 5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid?
5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 425.46 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(4-fluorophenyl)methyl-(2-methylpentanoyl)amino]methyl]triazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 146146848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).