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

C₃₀H₂₇Cl₂FN₈S — CID 158843099

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-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile (PubChem CID 158843099) has the molecular formula C₃₀H₂₇Cl₂FN₈S and a molecular weight of 621.57 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.

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
• PubChem CID: 158843099
• Molecular Formula: C₃₀H₂₇Cl₂FN₈S
• Molecular Weight: 621.57 g/mol
• Exact Mass: 620.14
• 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
• SMILES: CCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cscn3)nn2)CC1
• InChI: InChI=1S/C30H27Cl2FN8S/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/h3-4,10-12,14-17,21-22H,2,5-9H2,1H3,(H,35,37)/t22-/m1/s1
• InChIKey: MPARNSUKZSJTDP-JOCHJYFZSA-N
• XLogP: 7.38
• TPSA: 95.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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?

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 (CID 158843099) 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.

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?

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 is CCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cscn3)nn2)CC1.

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?

The InChIKey is MPARNSUKZSJTDP-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H27Cl2FN8S/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/h3-4,10-12,14-17,21-22H,2,5-9H2,1H3,(H,35,37)/t22-/m1/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-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile has a molecular weight of 621.57 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 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-[(2S)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-2-(1,3-thiazol-4-yl)ethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 158843099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158843099 — identifiers, structure, computed properties (public domain)

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