2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid

C25H26N6O2 — CID 15657950

IUPAC2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
InChIInChI=1S/C25H26N6O2/c1-17(2)13-15-31(24-22(25(32)33)8-5-14-26-24)16-18-9-11-19(12-10-18)20-6-3-4-7-21(20)23-27-29-30-28-23/h3-12,14,17H,13,15-16H2,1-2H3,(H,32,33)(H,27,28,29,30)
InChIKeyVSGQTNYUIDMLBQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.68
Rot. Bonds9

About 2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid

2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid (PubChem CID 15657950) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
PubChem CID15657950
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
InChIInChI=1S/C25H26N6O2/c1-17(2)13-15-31(24-22(25(32)33)8-5-14-26-24)16-18-9-11-19(12-10-18)20-6-3-4-7-21(20)23-27-29-30-28-23/h3-12,14,17H,13,15-16H2,1-2H3,(H,32,33)(H,27,28,29,30)
InChIKeyVSGQTNYUIDMLBQ-UHFFFAOYSA-N
XLogP4.68
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid (CID 15657950) is 2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid is CC(C)CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O.
What is the InChIKey of 2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The InChIKey is VSGQTNYUIDMLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-17(2)13-15-31(24-22(25(32)33)8-5-14-26-24)16-18-9-11-19(12-10-18)20-6-3-4-7-21(20)23-27-29-30-28-23/h3-12,14,17H,13,15-16H2,1-2H3,(H,32,33)(H,27,28,29,30).
What are the key properties of 2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 15657950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).