(3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid

C29H26N4O3 — CID 118234423

IUPAC(3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccc(C(C)(C)C#N)cc3)cn3ncnc23)cc1
InChIInChI=1S/C29H26N4O3/c1-4-5-22(15-27(34)35)20-8-12-26(13-9-20)36-17-24-14-23(16-33-28(24)31-19-32-33)21-6-10-25(11-7-21)29(2,3)18-30/h6-14,16,19,22H,15,17H2,1-3H3,(H,34,35)/t22-/m0/s1
InChIKeyXKWSEKQRVZJDOW-QFIPXVFZSA-N
MW478.55 g/mol
LogP5.36
Rot. Bonds8

About (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118234423) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID118234423
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name(3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccc(C(C)(C)C#N)cc3)cn3ncnc23)cc1
InChIInChI=1S/C29H26N4O3/c1-4-5-22(15-27(34)35)20-8-12-26(13-9-20)36-17-24-14-23(16-33-28(24)31-19-32-33)21-6-10-25(11-7-21)29(2,3)18-30/h6-14,16,19,22H,15,17H2,1-3H3,(H,34,35)/t22-/m0/s1
InChIKeyXKWSEKQRVZJDOW-QFIPXVFZSA-N
XLogP5.36
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid (CID 118234423) is (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccc(C(C)(C)C#N)cc3)cn3ncnc23)cc1.
What is the InChIKey of (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is XKWSEKQRVZJDOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-4-5-22(15-27(34)35)20-8-12-26(13-9-20)36-17-24-14-23(16-33-28(24)31-19-32-33)21-6-10-25(11-7-21)29(2,3)18-30/h6-14,16,19,22H,15,17H2,1-3H3,(H,34,35)/t22-/m0/s1.
What are the key properties of (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 478.55 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118234423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).