3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C33H43FN4O5 — CID 123193249

About 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 123193249) has the molecular formula C33H43FN4O5 and a molecular weight of 594.73 g/mol. Its IUPAC name is 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 123193249
• Molecular Formula: C33H43FN4O5
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.32
• IUPAC Name: 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: CC1N=CC(C#Cc2ccc(OCCF)cc2)=CC1C(CC(=O)O)NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
• InChI: InChI=1S/C33H43FN4O5/c1-23-29(19-26(21-36-23)5-4-24-6-9-28(10-7-24)43-18-14-34)30(20-32(40)41)37-33(42)27-3-2-17-38(22-27)31(39)11-8-25-12-15-35-16-13-25/h6-7,9-10,19,21,23,25,27,29-30,35H,2-3,8,11-18,20,22H2,1H3,(H,37,42)(H,40,41)
• InChIKey: CBJDHNYUDAYDHR-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 120.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
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 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 123193249) is 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is CC1N=CC(C#Cc2ccc(OCCF)cc2)=CC1C(CC(=O)O)NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1.

What is the InChIKey of 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is CBJDHNYUDAYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN4O5/c1-23-29(19-26(21-36-23)5-4-24-6-9-28(10-7-24)43-18-14-34)30(20-32(40)41)37-33(42)27-3-2-17-38(22-27)31(39)11-8-25-12-15-35-16-13-25/h6-7,9-10,19,21,23,25,27,29-30,35H,2-3,8,11-18,20,22H2,1H3,(H,37,42)(H,40,41).

What are the key properties of 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?

3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 594.73 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-(2-fluoroethoxy)phenyl]ethynyl]-2-methyl-2,3-dihydropyridin-3-yl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 123193249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).