8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C30H28Cl3FN8S — CID 134212188

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212188) has the molecular formula C30H28Cl3FN8S and a molecular weight of 658.03 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212188
• Molecular Formula: C30H28Cl3FN8S
• Molecular Weight: 658.03 g/mol
• Exact Mass: 656.12
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cscc3Cl)NN2)CC1
• InChI: InChI=1S/C30H28Cl3FN8S/c1-2-41-7-5-20(6-8-41)42-14-27(39-40-42)30(22-15-43-16-25(22)33)38-19-9-21-28(37-18-3-4-26(34)23(31)10-18)17(12-35)13-36-29(21)24(32)11-19/h3-4,9-11,13-16,20,30,38-40H,2,5-8H2,1H3,(H,36,37)/t30-/m0/s1
• InChIKey: WVUGGGFJJAEFQL-PMERELPUSA-N
• XLogP: 7.81
• TPSA: 91.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.03
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212188) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cscc3Cl)NN2)CC1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is WVUGGGFJJAEFQL-PMERELPUSA-N. The full InChI is InChI=1S/C30H28Cl3FN8S/c1-2-41-7-5-20(6-8-41)42-14-27(39-40-42)30(22-15-43-16-25(22)33)38-19-9-21-28(37-18-3-4-26(34)23(31)10-18)17(12-35)13-36-29(21)24(32)11-19/h3-4,9-11,13-16,20,30,38-40H,2,5-8H2,1H3,(H,36,37)/t30-/m0/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 658.03 g/mol, XLogP of 7.81, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(4-chlorothiophen-3-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).