2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid

C26H27ClFN3O3S — CID 22468647

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid (PubChem CID 22468647) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid
• PubChem CID: 22468647
• Molecular Formula: C26H27ClFN3O3S
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.14
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CC#Cc4nccs4)CC3)c2c1
• InChI: InChI=1S/C26H27ClFN3O3S/c1-34-18-4-5-22-19(15-18)25(20(27)17-30-22)21(28)6-7-26(16-24(32)33)8-12-31(13-9-26)11-2-3-23-29-10-14-35-23/h4-5,10,14-15,17,21H,6-9,11-13,16H2,1H3,(H,32,33)
• InChIKey: ZXNKETJQUYVPDW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.75
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 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid (CID 22468647) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CC#Cc4nccs4)CC3)c2c1.

What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid?

The InChIKey is ZXNKETJQUYVPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c1-34-18-4-5-22-19(15-18)25(20(27)17-30-22)21(28)6-7-26(16-24(32)33)8-12-31(13-9-26)11-2-3-23-29-10-14-35-23/h4-5,10,14-15,17,21H,6-9,11-13,16H2,1H3,(H,32,33).

What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid?

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid has a molecular weight of 516.04 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22468647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).