3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C30H41F2N5O2 — CID 18342621

About 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 18342621) has the molecular formula C30H41F2N5O2 and a molecular weight of 541.69 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 18342621
• Molecular Formula: C30H41F2N5O2
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: CCCN(c1ncc(F)cn1)C1CCN(CC2CN(C(CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1
• InChI: InChI=1S/C30H41F2N5O2/c1-2-11-37(30-33-16-25(32)17-34-30)26-9-12-35(13-10-26)18-23-19-36(28(29(38)39)14-21-5-3-6-21)20-27(23)22-7-4-8-24(31)15-22/h4,7-8,15-17,21,23,26-28H,2-3,5-6,9-14,18-20H2,1H3,(H,38,39)
• InChIKey: LXLHCGLWCKKLPP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 18342621) is 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is CCCN(c1ncc(F)cn1)C1CCN(CC2CN(C(CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1.

What is the InChIKey of 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is LXLHCGLWCKKLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N5O2/c1-2-11-37(30-33-16-25(32)17-34-30)26-9-12-35(13-10-26)18-23-19-36(28(29(38)39)14-21-5-3-6-21)20-27(23)22-7-4-8-24(31)15-22/h4,7-8,15-17,21,23,26-28H,2-3,5-6,9-14,18-20H2,1H3,(H,38,39).

What are the key properties of 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 541.69 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 18342621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).