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

C34H32Cl2F2N8 — CID 155314792

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

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 155314792) has the molecular formula C34H32Cl2F2N8 and a molecular weight of 661.59 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 155314792
• Molecular Formula: C34H32Cl2F2N8
• Molecular Weight: 661.59 g/mol
• Exact Mass: 660.21
• IUPAC Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3ccc(F)cc3)nn2)CC1
• InChI: InChI=1S/C34H32Cl2F2N8/c1-34(2,3)45-12-10-25(11-13-45)46-19-30(43-44-46)32(20-4-6-23(37)7-5-20)42-29-15-22(35)14-26-31(21(17-39)18-40-33(26)29)41-24-8-9-28(38)27(36)16-24/h4-9,14-16,18-19,25,32,42H,10-13H2,1-3H3,(H,40,41)/t32-/m0/s1
• InChIKey: JBPZWDIUUGQEBK-YTTGMZPUSA-N
• XLogP: 8.66
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.59
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 155314792) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

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

The canonical SMILES for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(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 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is JBPZWDIUUGQEBK-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H32Cl2F2N8/c1-34(2,3)45-12-10-25(11-13-45)46-19-30(43-44-46)32(20-4-6-23(37)7-5-20)42-29-15-22(35)14-26-31(21(17-39)18-40-33(26)29)41-24-8-9-28(38)27(36)16-24/h4-9,14-16,18-19,25,32,42H,10-13H2,1-3H3,(H,40,41)/t32-/m0/s1.

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

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 661.59 g/mol, XLogP of 8.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).