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

C32H28Cl2F2N8 — CID 155314869

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

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314869) has the molecular formula C32H28Cl2F2N8 and a molecular weight of 633.53 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314869
• Molecular Formula: C32H28Cl2F2N8
• Molecular Weight: 633.53 g/mol
• Exact Mass: 632.18
• IUPAC Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
• SMILES: CCN1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3ccc(F)cc3)nn2)CC1
• InChI: InChI=1S/C32H28Cl2F2N8/c1-2-43-11-9-24(10-12-43)44-18-29(41-42-44)31(19-3-5-22(35)6-4-19)40-28-14-21(33)13-25-30(20(16-37)17-38-32(25)28)39-23-7-8-27(36)26(34)15-23/h3-8,13-15,17-18,24,31,40H,2,9-12H2,1H3,(H,38,39)/t31-/m0/s1
• InChIKey: SXINLVUIDBLAFR-HKBQPEDESA-N
• XLogP: 7.88
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.53
LogP ≤ 5	7.88
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-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile (CID 155314869) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-(1-ethylpiperidin-4-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-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile is CCN1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3ccc(F)cc3)nn2)CC1.

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

The InChIKey is SXINLVUIDBLAFR-HKBQPEDESA-N. The full InChI is InChI=1S/C32H28Cl2F2N8/c1-2-43-11-9-24(10-12-43)44-18-29(41-42-44)31(19-3-5-22(35)6-4-19)40-28-14-21(33)13-25-30(20(16-37)17-38-32(25)28)39-23-7-8-27(36)26(34)15-23/h3-8,13-15,17-18,24,31,40H,2,9-12H2,1H3,(H,38,39)/t31-/m0/s1.

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

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 633.53 g/mol, XLogP of 7.88, 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-[[(S)-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).