DAFQLPUMZSYQMO-UHFFFAOYSA-N

C₂₉H₃₇F₃N₄O₃ — CID 118607327

About DAFQLPUMZSYQMO-UHFFFAOYSA-N

DAFQLPUMZSYQMO-UHFFFAOYSA-N (PubChem CID 118607327) has the molecular formula C₂₉H₃₇F₃N₄O₃ and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine.

Molecular Properties

• Compound Name: DAFQLPUMZSYQMO-UHFFFAOYSA-N
• PubChem CID: 118607327
• Molecular Formula: C₂₉H₃₇F₃N₄O₃
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine
• SMILES: Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OCC(F)(F)F)c(OCCCN4CCCC4)cc3n2)o1
• InChI: InChI=1S/C29H37F3N4O3/c1-20-6-7-26(39-20)25-17-23(33-21-8-13-35(2)14-9-21)22-16-27(38-19-29(30,31)32)28(18-24(22)34-25)37-15-5-12-36-10-3-4-11-36/h6-7,16-18,21H,3-5,8-15,19H2,1-2H3,(H,33,34)
• InChIKey: DAFQLPUMZSYQMO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 63.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of DAFQLPUMZSYQMO-UHFFFAOYSA-N?

The IUPAC name of DAFQLPUMZSYQMO-UHFFFAOYSA-N (CID 118607327) is 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine.

What is the SMILES notation for DAFQLPUMZSYQMO-UHFFFAOYSA-N?

The canonical SMILES for DAFQLPUMZSYQMO-UHFFFAOYSA-N is Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OCC(F)(F)F)c(OCCCN4CCCC4)cc3n2)o1.

What is the InChIKey of DAFQLPUMZSYQMO-UHFFFAOYSA-N?

The InChIKey is DAFQLPUMZSYQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-20-6-7-26(39-20)25-17-23(33-21-8-13-35(2)14-9-21)22-16-27(38-19-29(30,31)32)28(18-24(22)34-25)37-15-5-12-36-10-3-4-11-36/h6-7,16-18,21H,3-5,8-15,19H2,1-2H3,(H,33,34).

What are the key properties of DAFQLPUMZSYQMO-UHFFFAOYSA-N?

DAFQLPUMZSYQMO-UHFFFAOYSA-N has a molecular weight of 546.63 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for DAFQLPUMZSYQMO-UHFFFAOYSA-N is sourced from PubChem (CID 118607327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118607327 — identifiers, structure, computed properties (public domain)

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