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

C31H26Cl3FN8 — CID 155314849

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

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314849) has the molecular formula C31H26Cl3FN8 and a molecular weight of 635.96 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314849
• Molecular Formula: C31H26Cl3FN8
• Molecular Weight: 635.96 g/mol
• Exact Mass: 634.13
• IUPAC Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: CCN1CC[C@H](n2cc(C(Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3ccc(Cl)cc3)nn2)C1
• InChI: InChI=1S/C31H26Cl3FN8/c1-2-42-10-9-23(16-42)43-17-28(40-41-43)30(18-3-5-20(32)6-4-18)39-27-12-21(33)11-24-29(19(14-36)15-37-31(24)27)38-22-7-8-26(35)25(34)13-22/h3-8,11-13,15,17,23,30,39H,2,9-10,16H2,1H3,(H,37,38)/t23-,30?/m0/s1
• InChIKey: WJQWLGIDAFWVQY-IHOKFDBFSA-N
• XLogP: 8.01
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.96
LogP ≤ 5	8.01
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-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 155314849) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

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

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

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

The InChIKey is WJQWLGIDAFWVQY-IHOKFDBFSA-N. The full InChI is InChI=1S/C31H26Cl3FN8/c1-2-42-10-9-23(16-42)43-17-28(40-41-43)30(18-3-5-20(32)6-4-18)39-27-12-21(33)11-24-29(19(14-36)15-37-31(24)27)38-22-7-8-26(35)25(34)13-22/h3-8,11-13,15,17,23,30,39H,2,9-10,16H2,1H3,(H,37,38)/t23-,30?/m0/s1.

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

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 635.96 g/mol, XLogP of 8.01, 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-[[(4-chlorophenyl)-[1-[(3S)-1-ethylpyrrolidin-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).