2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine

C29H37F3N4O3 — CID 118607327

About 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine

2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine (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: 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine
• 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 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine?

The IUPAC name of 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine (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 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine?

The canonical SMILES for 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine is Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OCC(F)(F)F)c(OCCCN4CCCC4)cc3n2)o1.

What is the InChIKey of 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine?

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 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine?

2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine 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 2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(2,2,2-trifluoroethoxy)quinolin-4-amine is sourced from PubChem (CID 118607327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).