2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline

C28H24ClF5N4O — CID 165395624

About 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline

2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline (PubChem CID 165395624) has the molecular formula C28H24ClF5N4O and a molecular weight of 562.97 g/mol. Its IUPAC name is 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline.

Molecular Properties

• Compound Name: 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline
• PubChem CID: 165395624
• Molecular Formula: C28H24ClF5N4O
• Molecular Weight: 562.97 g/mol
• Exact Mass: 562.16
• IUPAC Name: 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline
• SMILES: C=C(NCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2F)C(F)(F)F)c1cc(Cl)c(N)c(/C=N/C2CC2)c1
• InChI: InChI=1S/C28H24ClF5N4O/c1-14(16-8-17(11-37-19-6-7-19)25(35)22(29)9-16)36-12-21(28(32,33)34)24-10-20-23(31)13-39-27(20)26(38-24)15-2-4-18(30)5-3-15/h2-5,8-11,19,21,23,36H,1,6-7,12-13,35H2/b37-11+
• InChIKey: OOQMFAMIPZCGCK-AJNNWDCCSA-N
• XLogP: 7.01
• TPSA: 72.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.97
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline?

The IUPAC name of 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline (CID 165395624) is 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline.

What is the SMILES notation for 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline?

The canonical SMILES for 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline is C=C(NCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2F)C(F)(F)F)c1cc(Cl)c(N)c(/C=N/C2CC2)c1.

What is the InChIKey of 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline?

The InChIKey is OOQMFAMIPZCGCK-AJNNWDCCSA-N. The full InChI is InChI=1S/C28H24ClF5N4O/c1-14(16-8-17(11-37-19-6-7-19)25(35)22(29)9-16)36-12-21(28(32,33)34)24-10-20-23(31)13-39-27(20)26(38-24)15-2-4-18(30)5-3-15/h2-5,8-11,19,21,23,36H,1,6-7,12-13,35H2/b37-11+.

What are the key properties of 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline?

2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline has a molecular weight of 562.97 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-(cyclopropyliminomethyl)-4-[1-[[3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]amino]ethenyl]aniline is sourced from PubChem (CID 165395624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).