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

C₃₀H₂₄Cl₂F₂N₈ — CID 155314721

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

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314721) has the molecular formula C₃₀H₂₄Cl₂F₂N₈ and a molecular weight of 605.48 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314721
• Molecular Formula: C₃₀H₂₄Cl₂F₂N₈
• Molecular Weight: 605.48 g/mol
• Exact Mass: 604.15
• IUPAC Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
• SMILES: CCN1CC(n2cc(C(Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3ccc(F)cc3)nn2)C1
• InChI: InChI=1S/C30H24Cl2F2N8/c1-2-41-14-22(15-41)42-16-27(39-40-42)29(17-3-5-20(33)6-4-17)38-26-10-19(31)9-23-28(18(12-35)13-36-30(23)26)37-21-7-8-25(34)24(32)11-21/h3-11,13,16,22,29,38H,2,14-15H2,1H3,(H,36,37)
• InChIKey: AXEOHSOXZJSBSR-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.48
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile (CID 155314721) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile is CCN1CC(n2cc(C(Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3ccc(F)cc3)nn2)C1.

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

The InChIKey is AXEOHSOXZJSBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2F2N8/c1-2-41-14-22(15-41)42-16-27(39-40-42)29(17-3-5-20(33)6-4-17)38-26-10-19(31)9-23-28(18(12-35)13-36-30(23)26)37-21-7-8-25(34)24(32)11-21/h3-11,13,16,22,29,38H,2,14-15H2,1H3,(H,36,37).

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

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 605.48 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[[1-(1-ethylazetidin-3-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155314721 — identifiers, structure, computed properties (public domain)

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