3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C24H35FN4O5 — CID 144529389

About 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 144529389) has the molecular formula C24H35FN4O5 and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 144529389
• Molecular Formula: C24H35FN4O5
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.26
• IUPAC Name: 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(OCCF)c1
• InChI: InChI=1S/C24H35FN4O5/c25-7-11-34-20-12-19(14-27-15-20)21(13-23(31)32)28-24(33)18-2-1-10-29(16-18)22(30)4-3-17-5-8-26-9-6-17/h12,14-15,17-18,21,26H,1-11,13,16H2,(H,28,33)(H,31,32)/t18-,21?/m1/s1
• InChIKey: MYKGGDUGPVAEBX-ITUIMRKVSA-N
• XLogP: 2.08
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 144529389) is 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(OCCF)c1.

What is the InChIKey of 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is MYKGGDUGPVAEBX-ITUIMRKVSA-N. The full InChI is InChI=1S/C24H35FN4O5/c25-7-11-34-20-12-19(14-27-15-20)21(13-23(31)32)28-24(33)18-2-1-10-29(16-18)22(30)4-3-17-5-8-26-9-6-17/h12,14-15,17-18,21,26H,1-11,13,16H2,(H,28,33)(H,31,32)/t18-,21?/m1/s1.

What are the key properties of 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 478.57 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 144529389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).