4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid

C27H27ClFN3O3 — CID 20796592

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid (PubChem CID 20796592) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid
• PubChem CID: 20796592
• Molecular Formula: C27H27ClFN3O3
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.17
• IUPAC Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CC#Cc4ccccn4)CC3)c2c1
• InChI: InChI=1S/C27H27ClFN3O3/c1-35-20-7-8-24-21(17-20)25(22(28)18-31-24)23(29)9-10-27(26(33)34)11-15-32(16-12-27)14-4-6-19-5-2-3-13-30-19/h2-3,5,7-8,13,17-18,23H,9-12,14-16H2,1H3,(H,33,34)/t23-/m1/s1
• InChIKey: DWPLTGNQTXORAC-HSZRJFAPSA-N
• XLogP: 5.30
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
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-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?

The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid (CID 20796592) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CC#Cc4ccccn4)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?

The InChIKey is DWPLTGNQTXORAC-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c1-35-20-7-8-24-21(17-20)25(22(28)18-31-24)23(29)9-10-27(26(33)34)11-15-32(16-12-27)14-4-6-19-5-2-3-13-30-19/h2-3,5,7-8,13,17-18,23H,9-12,14-16H2,1H3,(H,33,34)/t23-/m1/s1.

What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid has a molecular weight of 495.98 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 20796592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).