3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C28H36F2N4O3 — CID 118981870

About 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 118981870) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 118981870
• Molecular Formula: C28H36F2N4O3
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• SMILES: O=C(O)CC(CN1CCC(F)(CCc2ccc3c(n2)NCCC3)C1)c1cc(N2CCOCC2)ccc1F
• InChI: InChI=1S/C28H36F2N4O3/c29-25-6-5-23(34-12-14-37-15-13-34)17-24(25)21(16-26(35)36)18-33-11-9-28(30,19-33)8-7-22-4-3-20-2-1-10-31-27(20)32-22/h3-6,17,21H,1-2,7-16,18-19H2,(H,31,32)(H,35,36)
• InChIKey: BUAYFDWYSYICGP-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 118981870) is 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CC(CN1CCC(F)(CCc2ccc3c(n2)NCCC3)C1)c1cc(N2CCOCC2)ccc1F.

What is the InChIKey of 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The InChIKey is BUAYFDWYSYICGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c29-25-6-5-23(34-12-14-37-15-13-34)17-24(25)21(16-26(35)36)18-33-11-9-28(30,19-33)8-7-22-4-3-20-2-1-10-31-27(20)32-22/h3-6,17,21H,1-2,7-16,18-19H2,(H,31,32)(H,35,36).

What are the key properties of 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 514.62 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 118981870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).