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

C23H21FN6O2 — CID 19791731

IUPAC2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccc(F)cc2)c(-c2nn[nH]n2)c1)c1ncccc1C(=O)O
InChIInChI=1S/C23H21FN6O2/c1-2-12-30(22-19(23(31)32)4-3-11-25-22)14-15-5-10-18(16-6-8-17(24)9-7-16)20(13-15)21-26-28-29-27-21/h3-11,13H,2,12,14H2,1H3,(H,31,32)(H,26,27,28,29)
InChIKeyYXRQLQYSNXTPOU-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.18
Rot. Bonds8

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

2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid (PubChem CID 19791731) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid
PubChem CID19791731
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccc(F)cc2)c(-c2nn[nH]n2)c1)c1ncccc1C(=O)O
InChIInChI=1S/C23H21FN6O2/c1-2-12-30(22-19(23(31)32)4-3-11-25-22)14-15-5-10-18(16-6-8-17(24)9-7-16)20(13-15)21-26-28-29-27-21/h3-11,13H,2,12,14H2,1H3,(H,31,32)(H,26,27,28,29)
InChIKeyYXRQLQYSNXTPOU-UHFFFAOYSA-N
XLogP4.18
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15657947
6-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1H-pyridine-3-carboxylic acid
CID 15657962
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine
CID 15658030
8-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrido[2,3-b]pyrazine-7-carboxylic acid
CID 67874119
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
CID 19791774
1,1,1-trifluoro-N-[[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]methanesulfonamide
CID 19791895
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid
CID 139665749
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
2,3-dimethyl-N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 67874142
5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-ethylimidazole-4-carboxylic acid
CID 67820583
2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 135817507

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid (CID 19791731) is 2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid is CCCN(Cc1ccc(-c2ccc(F)cc2)c(-c2nn[nH]n2)c1)c1ncccc1C(=O)O.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid?
The InChIKey is YXRQLQYSNXTPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-2-12-30(22-19(23(31)32)4-3-11-25-22)14-15-5-10-18(16-6-8-17(24)9-7-16)20(13-15)21-26-28-29-27-21/h3-11,13H,2,12,14H2,1H3,(H,31,32)(H,26,27,28,29).
What are the key properties of 2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid?
2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid has a molecular weight of 432.46 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]methyl-propylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 19791731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).