8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C₂₈H₂₀Cl₃FN₈ — CID 155314311

About 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 155314311) has the molecular formula C₂₈H₂₀Cl₃FN₈ and a molecular weight of 593.88 g/mol. Its IUPAC name is 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 155314311
• Molecular Formula: C₂₈H₂₀Cl₃FN₈
• Molecular Weight: 593.88 g/mol
• Exact Mass: 592.09
• IUPAC Name: 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(NC(c3ccc(Cl)cc3)c3cn(C4CNC4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H20Cl3FN8/c29-17-3-1-15(2-4-17)27(25-14-40(39-38-25)20-12-34-13-20)37-24-8-18(30)7-21-26(16(10-33)11-35-28(21)24)36-19-5-6-23(32)22(31)9-19/h1-9,11,14,20,27,34,37H,12-13H2,(H,35,36)
• InChIKey: FZAADKDFNLSCLE-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 103.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.88
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 155314311) is 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The canonical SMILES for 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is N#Cc1cnc2c(NC(c3ccc(Cl)cc3)c3cn(C4CNC4)nn3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is FZAADKDFNLSCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl3FN8/c29-17-3-1-15(2-4-17)27(25-14-40(39-38-25)20-12-34-13-20)37-24-8-18(30)7-21-26(16(10-33)11-35-28(21)24)36-19-5-6-23(32)22(31)9-19/h1-9,11,14,20,27,34,37H,12-13H2,(H,35,36).

What are the key properties of 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 593.88 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[[1-(azetidin-3-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155314311 — identifiers, structure, computed properties (public domain)

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