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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-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
SMILESCCN1CCC(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
InChIInChI=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
InChIKeyIYMNDCWBTKBHPB-NXUUXUMVSA-N
MW1215.09 g/mol
LogP14.02
Rot. Bonds15
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).
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Sources
- PubChem CID 158843097 — identifiers, structure, computed properties (public domain)
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