8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile

C58H50Cl4F2N16S2 — CID 158843097

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile (PubChem CID 158843097) has the molecular formula C58H50Cl4F2N16S2 and a molecular weight of 1215.09 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile
• PubChem CID: 158843097
• Molecular Formula: C58H50Cl4F2N16S2
• Molecular Weight: 1215.09 g/mol
• Exact Mass: 1212.26
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile
• SMILES: CCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cscn3)nn2)CC1.N#Cc1cnc2c(Cl)cc(C[C@@H](c3cscn3)c3cn(C4CCNCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C30H27Cl2FN8S.C28H23Cl2FN8S/c1-2-40-7-5-21(6-8-40)41-15-27(38-39-41)22(28-16-42-17-36-28)9-18-10-23-29(37-20-3-4-26(33)24(31)12-20)19(13-34)14-35-30(23)25(32)11-18;29-22-10-18(1-2-24(22)31)36-27-17(11-32)12-34-28-21(27)8-16(9-23(28)30)7-20(26-14-40-15-35-26)25-13-39(38-37-25)19-3-5-33-6-4-19/h3-4,10-12,14-17,21-22H,2,5-9H2,1H3,(H,35,37);1-2,8-10,12-15,19-20,33H,3-7H2,(H,34,36)/t22-;20-/m11/s1
• InChIKey: IYMNDCWBTKBHPB-NXUUXUMVSA-N
• XLogP: 14.02
• TPSA: 199.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.09
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile (CID 158843097) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile is CCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cscn3)nn2)CC1.N#Cc1cnc2c(Cl)cc(C[C@@H](c3cscn3)c3cn(C4CCNCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile?

The InChIKey is IYMNDCWBTKBHPB-NXUUXUMVSA-N. The full InChI is InChI=1S/C30H27Cl2FN8S.C28H23Cl2FN8S/c1-2-40-7-5-21(6-8-40)41-15-27(38-39-41)22(28-16-42-17-36-28)9-18-10-23-29(37-20-3-4-26(33)24(31)12-20)19(13-34)14-35-30(23)25(32)11-18;29-22-10-18(1-2-24(22)31)36-27-17(11-32)12-34-28-21(27)8-16(9-23(28)30)7-20(26-14-40-15-35-26)25-13-39(38-37-25)19-3-5-33-6-4-19/h3-4,10-12,14-17,21-22H,2,5-9H2,1H3,(H,35,37);1-2,8-10,12-15,19-20,33H,3-7H2,(H,34,36)/t22-;20-/m11/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile has a molecular weight of 1215.09 g/mol, XLogP of 14.02, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-piperidin-4-yltriazol-4-yl)-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 158843097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).