6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C₂₈H₁₇Cl₂F₂N₅ — CID 155314897

About 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 155314897) has the molecular formula C₂₈H₁₇Cl₂F₂N₅ and a molecular weight of 532.38 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314897
• Molecular Formula: C₂₈H₁₇Cl₂F₂N₅
• Molecular Weight: 532.38 g/mol
• Exact Mass: 531.08
• IUPAC Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(NC(c3ccc(F)cc3)c3cccnc3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H17Cl2F2N5/c29-19-10-22-27(36-21-7-8-24(32)23(30)12-21)18(13-33)15-35-28(22)25(11-19)37-26(17-2-1-9-34-14-17)16-3-5-20(31)6-4-16/h1-12,14-15,26,37H,(H,35,36)
• InChIKey: VRJIVMREUCXHCT-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 73.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.38
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 155314897) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(NC(c3ccc(F)cc3)c3cccnc3)cc(Cl)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is VRJIVMREUCXHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2F2N5/c29-19-10-22-27(36-21-7-8-24(32)23(30)12-21)18(13-33)15-35-28(22)25(11-19)37-26(17-2-1-9-34-14-17)16-3-5-20(31)6-4-16/h1-12,14-15,26,37H,(H,35,36).

What are the key properties of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 532.38 g/mol, XLogP of 8.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155314897 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.