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

C23H21ClN6O2 — CID 15658043

IUPAC5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncc(Cl)cc1C(=O)O
InChIInChI=1S/C23H21ClN6O2/c1-2-11-30(22-20(23(31)32)12-17(24)13-25-22)14-15-7-9-16(10-8-15)18-5-3-4-6-19(18)21-26-28-29-27-21/h3-10,12-13H,2,11,14H2,1H3,(H,31,32)(H,26,27,28,29)
InChIKeySQKIRZKSRXMYJC-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.70
Rot. Bonds8

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

5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid (PubChem CID 15658043) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
PubChem CID15658043
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncc(Cl)cc1C(=O)O
InChIInChI=1S/C23H21ClN6O2/c1-2-11-30(22-20(23(31)32)12-17(24)13-25-22)14-15-7-9-16(10-8-15)18-5-3-4-6-19(18)21-26-28-29-27-21/h3-10,12-13H,2,11,14H2,1H3,(H,31,32)(H,26,27,28,29)
InChIKeySQKIRZKSRXMYJC-UHFFFAOYSA-N
XLogP4.70
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid (CID 15658043) is 5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
The InChIKey is SQKIRZKSRXMYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-2-11-30(22-20(23(31)32)12-17(24)13-25-22)14-15-7-9-16(10-8-15)18-5-3-4-6-19(18)21-26-28-29-27-21/h3-10,12-13H,2,11,14H2,1H3,(H,31,32)(H,26,27,28,29).
What are the key properties of 5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid?
5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid has a molecular weight of 448.91 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 15658043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).