N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide

C₃₂H₂₉BrF₂N₄O₃ — CID 58853332

About N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide

N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide (PubChem CID 58853332) has the molecular formula C₃₂H₂₉BrF₂N₄O₃ and a molecular weight of 635.51 g/mol. Its IUPAC name is N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide
• PubChem CID: 58853332
• Molecular Formula: C₃₂H₂₉BrF₂N₄O₃
• Molecular Weight: 635.51 g/mol
• Exact Mass: 634.14
• IUPAC Name: N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide
• SMILES: CCN(CC[C@](O)(c1ccc(F)cc1F)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC)C(=O)n1ccnc1
• InChI: InChI=1S/C32H29BrF2N4O3/c1-3-38(31(40)39-16-14-36-20-39)15-13-32(41,26-11-10-24(34)19-27(26)35)29(21-7-5-4-6-8-21)25-18-22-17-23(33)9-12-28(22)37-30(25)42-2/h4-12,14,16-20,29,41H,3,13,15H2,1-2H3/t29?,32-/m0/s1
• InChIKey: IHDDVGSRCMDQSZ-VQSVVBPOSA-N
• XLogP: 6.88
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.51
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide?

The IUPAC name of N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide (CID 58853332) is N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide.

What is the SMILES notation for N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide?

The canonical SMILES for N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide is CCN(CC[C@](O)(c1ccc(F)cc1F)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC)C(=O)n1ccnc1.

What is the InChIKey of N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide?

The InChIKey is IHDDVGSRCMDQSZ-VQSVVBPOSA-N. The full InChI is InChI=1S/C32H29BrF2N4O3/c1-3-38(31(40)39-16-14-36-20-39)15-13-32(41,26-11-10-24(34)19-27(26)35)29(21-7-5-4-6-8-21)25-18-22-17-23(33)9-12-28(22)37-30(25)42-2/h4-12,14,16-20,29,41H,3,13,15H2,1-2H3/t29?,32-/m0/s1.

What are the key properties of N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide?

N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide has a molecular weight of 635.51 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide is sourced from PubChem (CID 58853332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58853332 — identifiers, structure, computed properties (public domain)

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