(3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid

C26H20N4O3 — CID 118129979

IUPAC(3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C#N)cc4)nn3c2)cc1
InChIInChI=1S/C26H20N4O3/c1-2-3-22(14-25(31)32)20-9-11-23(12-10-20)33-17-19-6-13-24-28-26(29-30(24)16-19)21-7-4-18(15-27)5-8-21/h4-13,16,22H,14,17H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyRBQKELFVIZDWRC-QFIPXVFZSA-N
MW436.47 g/mol
LogP4.43
Rot. Bonds7

About (3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118129979) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is (3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID118129979
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name(3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C#N)cc4)nn3c2)cc1
InChIInChI=1S/C26H20N4O3/c1-2-3-22(14-25(31)32)20-9-11-23(12-10-20)33-17-19-6-13-24-28-26(29-30(24)16-19)21-7-4-18(15-27)5-8-21/h4-13,16,22H,14,17H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyRBQKELFVIZDWRC-QFIPXVFZSA-N
XLogP4.43
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 118129979) is (3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C#N)cc4)nn3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is RBQKELFVIZDWRC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-2-3-22(14-25(31)32)20-9-11-23(12-10-20)33-17-19-6-13-24-28-26(29-30(24)16-19)21-7-4-18(15-27)5-8-21/h4-13,16,22H,14,17H2,1H3,(H,31,32)/t22-/m0/s1.
What are the key properties of (3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 436.47 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[2-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118129979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).