7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid

C33H48FN5O5 — CID 167070424

About 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid

7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid (PubChem CID 167070424) has the molecular formula C33H48FN5O5 and a molecular weight of 613.78 g/mol. Its IUPAC name is 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid.

Molecular Properties

• Compound Name: 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid
• PubChem CID: 167070424
• Molecular Formula: C33H48FN5O5
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.36
• IUPAC Name: 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid
• SMILES: COCc1cnc(N2CCC(CCCOc3ccc(CC(=O)N4CC(CNCCCCCCC(=O)O)C4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C33H48FN5O5/c1-43-24-26-20-36-33(37-21-26)38-14-11-25(12-15-38)7-6-16-44-29-10-9-28(30(34)18-29)17-31(40)39-22-27(23-39)19-35-13-5-3-2-4-8-32(41)42/h9-10,18,20-21,25,27,35H,2-8,11-17,19,22-24H2,1H3,(H,41,42)
• InChIKey: NZUXYNOOSRVGNW-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid?

The IUPAC name of 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid (CID 167070424) is 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid.

What is the SMILES notation for 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid?

The canonical SMILES for 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid is COCc1cnc(N2CCC(CCCOc3ccc(CC(=O)N4CC(CNCCCCCCC(=O)O)C4)c(F)c3)CC2)nc1.

What is the InChIKey of 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid?

The InChIKey is NZUXYNOOSRVGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48FN5O5/c1-43-24-26-20-36-33(37-21-26)38-14-11-25(12-15-38)7-6-16-44-29-10-9-28(30(34)18-29)17-31(40)39-22-27(23-39)19-35-13-5-3-2-4-8-32(41)42/h9-10,18,20-21,25,27,35H,2-8,11-17,19,22-24H2,1H3,(H,41,42).

What are the key properties of 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid?

7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid has a molecular weight of 613.78 g/mol, XLogP of 4.46, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid is sourced from PubChem (CID 167070424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).