3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid

C21H19BrCl2F2N4O3 — CID 169177220

About 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid

3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid (PubChem CID 169177220) has the molecular formula C21H19BrCl2F2N4O3 and a molecular weight of 564.21 g/mol. Its IUPAC name is 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid
• PubChem CID: 169177220
• Molecular Formula: C21H19BrCl2F2N4O3
• Molecular Weight: 564.21 g/mol
• Exact Mass: 562.00
• IUPAC Name: 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCC[C@@H]1CC(F)(F)CN1c1cc(-n2ccnc2)c2cc(Br)c(Cl)c(Cl)c2n1
• InChI: InChI=1S/C21H19BrCl2F2N4O3/c22-14-7-13-15(29-4-3-27-11-29)8-16(28-20(13)19(24)18(14)23)30-10-21(25,26)9-12(30)1-5-33-6-2-17(31)32/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,31,32)/t12-/m1/s1
• InChIKey: XJDYGCFMDHDFFE-GFCCVEGCSA-N
• XLogP: 5.59
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.21
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid (CID 169177220) is 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid is O=C(O)CCOCC[C@@H]1CC(F)(F)CN1c1cc(-n2ccnc2)c2cc(Br)c(Cl)c(Cl)c2n1.

What is the InChIKey of 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid?

The InChIKey is XJDYGCFMDHDFFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19BrCl2F2N4O3/c22-14-7-13-15(29-4-3-27-11-29)8-16(28-20(13)19(24)18(14)23)30-10-21(25,26)9-12(30)1-5-33-6-2-17(31)32/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,31,32)/t12-/m1/s1.

What are the key properties of 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid?

3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid has a molecular weight of 564.21 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid is sourced from PubChem (CID 169177220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).