8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile

C35H35Cl2FN8O — CID 155314315

About 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile (PubChem CID 155314315) has the molecular formula C35H35Cl2FN8O and a molecular weight of 673.62 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
• PubChem CID: 155314315
• Molecular Formula: C35H35Cl2FN8O
• Molecular Weight: 673.62 g/mol
• Exact Mass: 672.23
• IUPAC Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
• SMILES: COc1ccc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2c1N[C@@H](c1ccc(Cl)cc1)c1cn(C2CCN(C(C)(C)C)CC2)nn1
• InChI: InChI=1S/C35H35Cl2FN8O/c1-35(2,3)45-15-13-25(14-16-45)46-20-29(43-44-46)32(21-5-7-23(36)8-6-21)42-34-30(47-4)12-10-26-31(22(18-39)19-40-33(26)34)41-24-9-11-28(38)27(37)17-24/h5-12,17,19-20,25,32,42H,13-16H2,1-4H3,(H,40,41)/t32-/m0/s1
• InChIKey: FHRAQZWJWGGPIA-YTTGMZPUSA-N
• XLogP: 8.53
• TPSA: 103.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.62
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile?

The IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile (CID 155314315) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile is COc1ccc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2c1N[C@@H](c1ccc(Cl)cc1)c1cn(C2CCN(C(C)(C)C)CC2)nn1.

What is the InChIKey of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile?

The InChIKey is FHRAQZWJWGGPIA-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H35Cl2FN8O/c1-35(2,3)45-15-13-25(14-16-45)46-20-29(43-44-46)32(21-5-7-23(36)8-6-21)42-34-30(47-4)12-10-26-31(22(18-39)19-40-33(26)34)41-24-9-11-28(38)27(37)17-24/h5-12,17,19-20,25,32,42H,13-16H2,1-4H3,(H,40,41)/t32-/m0/s1.

What are the key properties of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile?

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile has a molecular weight of 673.62 g/mol, XLogP of 8.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 155314315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).