(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid

C26H24F2N2O4S — CID 69345640

About (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid

(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid (PubChem CID 69345640) has the molecular formula C26H24F2N2O4S and a molecular weight of 498.55 g/mol. Its IUPAC name is (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid
• PubChem CID: 69345640
• Molecular Formula: C26H24F2N2O4S
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.14
• IUPAC Name: (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2ncc(F)c(C(=O)CC[C@H]3CCN(CC#Cc4cc(F)cs4)C[C@H]3C(=O)O)c2c1
• InChI: InChI=1S/C26H24F2N2O4S/c1-34-18-5-6-23-20(12-18)25(22(28)13-29-23)24(31)7-4-16-8-10-30(14-21(16)26(32)33)9-2-3-19-11-17(27)15-35-19/h5-6,11-13,15-16,21H,4,7-10,14H2,1H3,(H,32,33)/t16-,21+/m0/s1
• InChIKey: QHXKCIVSDBXSHJ-HRAATJIYSA-N
• XLogP: 4.62
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	4.62
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,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid (CID 69345640) is (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid is COc1ccc2ncc(F)c(C(=O)CC[C@H]3CCN(CC#Cc4cc(F)cs4)C[C@H]3C(=O)O)c2c1.

What is the InChIKey of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

The InChIKey is QHXKCIVSDBXSHJ-HRAATJIYSA-N. The full InChI is InChI=1S/C26H24F2N2O4S/c1-34-18-5-6-23-20(12-18)25(22(28)13-29-23)24(31)7-4-16-8-10-30(14-21(16)26(32)33)9-2-3-19-11-17(27)15-35-19/h5-6,11-13,15-16,21H,4,7-10,14H2,1H3,(H,32,33)/t16-,21+/m0/s1.

What are the key properties of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid has a molecular weight of 498.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69345640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).