1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid

C30H39F2N3O5 — CID 118109978

About 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid

1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 118109978) has the molecular formula C30H39F2N3O5 and a molecular weight of 559.65 g/mol. Its IUPAC name is 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 118109978
• Molecular Formula: C30H39F2N3O5
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.29
• IUPAC Name: 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
• SMILES: CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CC(O)CC4(C)C(=O)O)c(F)c3)nc2)CC1
• InChI: InChI=1S/C30H39F2N3O5/c1-4-30(32,5-2)19-34-12-10-20(11-13-34)18-40-23-7-9-26(33-16-23)21-6-8-24(25(31)14-21)27(37)35-17-22(36)15-29(35,3)28(38)39/h6-9,14,16,20,22,36H,4-5,10-13,15,17-19H2,1-3H3,(H,38,39)
• InChIKey: QLUMLMYQRRYZHQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid (CID 118109978) is 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CC(O)CC4(C)C(=O)O)c(F)c3)nc2)CC1.

What is the InChIKey of 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

The InChIKey is QLUMLMYQRRYZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N3O5/c1-4-30(32,5-2)19-34-12-10-20(11-13-34)18-40-23-7-9-26(33-16-23)21-6-8-24(25(31)14-21)27(37)35-17-22(36)15-29(35,3)28(38)39/h6-9,14,16,20,22,36H,4-5,10-13,15,17-19H2,1-3H3,(H,38,39).

What are the key properties of 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 559.65 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118109978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).