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

C30H29Cl2FN8S — CID 134212198

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212198) has the molecular formula C30H29Cl2FN8S and a molecular weight of 623.59 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212198
• Molecular Formula: C30H29Cl2FN8S
• Molecular Weight: 623.59 g/mol
• Exact Mass: 622.16
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3ccsc3)NN2)CC1
• InChI: InChI=1S/C30H29Cl2FN8S/c1-2-40-8-5-22(6-9-40)41-16-27(38-39-41)29(18-7-10-42-17-18)37-21-11-23-28(36-20-3-4-26(33)24(31)12-20)19(14-34)15-35-30(23)25(32)13-21/h3-4,7,10-13,15-17,22,29,37-39H,2,5-6,8-9H2,1H3,(H,35,36)/t29-/m0/s1
• InChIKey: VWRIKXYPOMBLQZ-LJAQVGFWSA-N
• XLogP: 7.16
• TPSA: 91.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	7.16
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)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 134212198) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile is CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3ccsc3)NN2)CC1.

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

The InChIKey is VWRIKXYPOMBLQZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29Cl2FN8S/c1-2-40-8-5-22(6-9-40)41-16-27(38-39-41)29(18-7-10-42-17-18)37-21-11-23-28(36-20-3-4-26(33)24(31)12-20)19(14-34)15-35-30(23)25(32)13-21/h3-4,7,10-13,15-17,22,29,37-39H,2,5-6,8-9H2,1H3,(H,35,36)/t29-/m0/s1.

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 623.59 g/mol, XLogP of 7.16, 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)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).