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

C28H27N3O3 — CID 118129999

IUPAC(3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[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(C)C)cc4)nn3c2)cc1
InChIInChI=1S/C28H27N3O3/c1-4-5-24(16-27(32)33)22-11-13-25(14-12-22)34-18-20-6-15-26-29-28(30-31(26)17-20)23-9-7-21(8-10-23)19(2)3/h6-15,17,19,24H,16,18H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyAUGDZUDMRWARAQ-DEOSSOPVSA-N
MW453.54 g/mol
LogP5.68
Rot. Bonds8

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

(3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118129999) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[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-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID118129999
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[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(C)C)cc4)nn3c2)cc1
InChIInChI=1S/C28H27N3O3/c1-4-5-24(16-27(32)33)22-11-13-25(14-12-22)34-18-20-6-15-26-29-28(30-31(26)17-20)23-9-7-21(8-10-23)19(2)3/h6-15,17,19,24H,16,18H2,1-3H3,(H,32,33)/t24-/m0/s1
InChIKeyAUGDZUDMRWARAQ-DEOSSOPVSA-N
XLogP5.68
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-propan-2-ylphenyl)-[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-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 118129999) is (3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[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-propan-2-ylphenyl)-[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-propan-2-ylphenyl)-[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(C)C)cc4)nn3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is AUGDZUDMRWARAQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-4-5-24(16-27(32)33)22-11-13-25(14-12-22)34-18-20-6-15-26-29-28(30-31(26)17-20)23-9-7-21(8-10-23)19(2)3/h6-15,17,19,24H,16,18H2,1-3H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118129999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).