8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C26H19Cl2FN8S — CID 134197151

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134197151) has the molecular formula C26H19Cl2FN8S and a molecular weight of 565.47 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134197151
• Molecular Formula: C26H19Cl2FN8S
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.08
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(NC(c3cn[nH]n3)c3csc4c3CCNC4)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H19Cl2FN8S/c27-19-6-14(1-2-21(19)29)34-24-13(8-30)9-32-25-17(24)5-15(7-20(25)28)35-26(22-10-33-37-36-22)18-12-38-23-11-31-4-3-16(18)23/h1-2,5-7,9-10,12,26,31,35H,3-4,11H2,(H,32,34)(H,33,36,37)
• InChIKey: JMCBTJIKXTWPRG-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 114.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134197151) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(NC(c3cn[nH]n3)c3csc4c3CCNC4)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is JMCBTJIKXTWPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN8S/c27-19-6-14(1-2-21(19)29)34-24-13(8-30)9-32-25-17(24)5-15(7-20(25)28)35-26(22-10-33-37-36-22)18-12-38-23-11-31-4-3-16(18)23/h1-2,5-7,9-10,12,26,31,35H,3-4,11H2,(H,32,34)(H,33,36,37).

What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 565.47 g/mol, XLogP of 6.32, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134197151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).