3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C29H34FN5O4 — CID 78055518

About 3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 78055518) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 78055518
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: 3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1F
• InChI: InChI=1S/C29H34FN5O4/c30-25-13-20(4-5-21(25)15-31)23-12-24(17-33-16-23)26(14-28(37)38)34-29(39)22-2-1-11-35(18-22)27(36)6-3-19-7-9-32-10-8-19/h4-5,12-13,16-17,19,22,26,32H,1-3,6-11,14,18H2,(H,34,39)(H,37,38)
• InChIKey: LONYGERIAVPFRY-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 135.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 78055518) is 3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is N#Cc1ccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1F.

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

The InChIKey is LONYGERIAVPFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c30-25-13-20(4-5-21(25)15-31)23-12-24(17-33-16-23)26(14-28(37)38)34-29(39)22-2-1-11-35(18-22)27(36)6-3-19-7-9-32-10-8-19/h4-5,12-13,16-17,19,22,26,32H,1-3,6-11,14,18H2,(H,34,39)(H,37,38).

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

3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 535.62 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-cyano-3-fluorophenyl)-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 78055518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).