4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol

C32H37N3O2 — CID 157026060

About 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol

4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol (PubChem CID 157026060) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol
• PubChem CID: 157026060
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol
• SMILES: Cc1cccc(C(C)(O)C#Cc2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C4CC4)C3)c2)n1
• InChI: InChI=1S/C32H37N3O2/c1-22(2)25-9-11-26(12-10-25)32(37,30(4)20-35(21-30)28-13-14-28)27-17-24(18-33-19-27)15-16-31(5,36)29-8-6-7-23(3)34-29/h6-12,17-19,22,28,36-37H,13-14,20-21H2,1-5H3/t31?,32-/m0/s1
• InChIKey: UYNRZDJLDVAXFZ-JYUUXGOASA-N
• XLogP: 4.89
• TPSA: 69.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol?

The IUPAC name of 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol (CID 157026060) is 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol.

What is the SMILES notation for 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol?

The canonical SMILES for 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol is Cc1cccc(C(C)(O)C#Cc2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C4CC4)C3)c2)n1.

What is the InChIKey of 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol?

The InChIKey is UYNRZDJLDVAXFZ-JYUUXGOASA-N. The full InChI is InChI=1S/C32H37N3O2/c1-22(2)25-9-11-26(12-10-25)32(37,30(4)20-35(21-30)28-13-14-28)27-17-24(18-33-19-27)15-16-31(5,36)29-8-6-7-23(3)34-29/h6-12,17-19,22,28,36-37H,13-14,20-21H2,1-5H3/t31?,32-/m0/s1.

What are the key properties of 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol?

4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol has a molecular weight of 495.67 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(R)-(1-cyclopropyl-3-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methyl-2-pyridinyl)but-3-yn-2-ol is sourced from PubChem (CID 157026060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).