4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde

C26H25F3N4O4 — CID 168943021

About 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde

4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde (PubChem CID 168943021) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde
• PubChem CID: 168943021
• Molecular Formula: C26H25F3N4O4
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde
• SMILES: CNc1cc(F)c(Oc2ccnc3cc(OC[C@@H](C)N)ccc23)c(F)c1.COc1ccnc(F)c1C=O
• InChI: InChI=1S/C19H19F2N3O2.C7H6FNO2/c1-11(22)10-25-13-3-4-14-17(9-13)24-6-5-18(14)26-19-15(20)7-12(23-2)8-16(19)21;1-11-6-2-3-9-7(8)5(6)4-10/h3-9,11,23H,10,22H2,1-2H3;2-4H,1H3/t11-;/m1./s1
• InChIKey: OYFLAERUJMBARH-RFVHGSKJSA-N
• XLogP: 5.11
• TPSA: 108.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde?

The IUPAC name of 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde (CID 168943021) is 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde?

The canonical SMILES for 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde is CNc1cc(F)c(Oc2ccnc3cc(OC[C@@H](C)N)ccc23)c(F)c1.COc1ccnc(F)c1C=O.

What is the InChIKey of 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde?

The InChIKey is OYFLAERUJMBARH-RFVHGSKJSA-N. The full InChI is InChI=1S/C19H19F2N3O2.C7H6FNO2/c1-11(22)10-25-13-3-4-14-17(9-13)24-6-5-18(14)26-19-15(20)7-12(23-2)8-16(19)21;1-11-6-2-3-9-7(8)5(6)4-10/h3-9,11,23H,10,22H2,1-2H3;2-4H,1H3/t11-;/m1./s1.

What are the key properties of 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde?

4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde has a molecular weight of 514.50 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 168943021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).