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

C32H32N4O3 — CID 122684943

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

(3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 122684943) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is (3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 122684943
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: (3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3cccc(C(C)(C)C#N)c3)c3nc(C(C)C)nn3c2)cc1
• InChI: InChI=1S/C32H32N4O3/c1-6-8-24(17-29(37)38)23-11-13-27(14-12-23)39-19-22-15-28(31-34-30(21(2)3)35-36(31)18-22)25-9-7-10-26(16-25)32(4,5)20-33/h7,9-16,18,21,24H,17,19H2,1-5H3,(H,37,38)/t24-/m0/s1
• InChIKey: CAAKSJABTZSAKB-DEOSSOPVSA-N
• XLogP: 6.48
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of (3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 122684943) is (3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[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-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for (3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[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(OCc2cc(-c3cccc(C(C)(C)C#N)c3)c3nc(C(C)C)nn3c2)cc1.

What is the InChIKey of (3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is CAAKSJABTZSAKB-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-6-8-24(17-29(37)38)23-11-13-27(14-12-23)39-19-22-15-28(31-34-30(21(2)3)35-36(31)18-22)25-9-7-10-26(16-25)32(4,5)20-33/h7,9-16,18,21,24H,17,19H2,1-5H3,(H,37,38)/t24-/m0/s1.

What are the key properties of (3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?

(3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 520.63 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[8-[3-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 122684943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).