4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline

C28H29ClF3N5 — CID 138637096

About 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline

4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline (PubChem CID 138637096) has the molecular formula C28H29ClF3N5 and a molecular weight of 528.02 g/mol. Its IUPAC name is 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline.

Molecular Properties

• Compound Name: 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
• PubChem CID: 138637096
• Molecular Formula: C28H29ClF3N5
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.21
• IUPAC Name: 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
• SMILES: CCc1nc2ccc(C(C)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CCC1(C)CN1
• InChI: InChI=1S/C28H29ClF3N5/c1-5-21-19(10-11-26(2)15-35-26)25(29)20-12-17(6-8-22(20)36-21)27(3,24-14-33-16-37(24)4)18-7-9-23(34-13-18)28(30,31)32/h6-9,12-14,16,35H,5,10-11,15H2,1-4H3
• InChIKey: VHSSPHOSAAVCGC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?

The IUPAC name of 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline (CID 138637096) is 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline.

What is the SMILES notation for 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?

The canonical SMILES for 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline is CCc1nc2ccc(C(C)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CCC1(C)CN1.

What is the InChIKey of 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?

The InChIKey is VHSSPHOSAAVCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5/c1-5-21-19(10-11-26(2)15-35-26)25(29)20-12-17(6-8-22(20)36-21)27(3,24-14-33-16-37(24)4)18-7-9-23(34-13-18)28(30,31)32/h6-9,12-14,16,35H,5,10-11,15H2,1-4H3.

What are the key properties of 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?

4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline has a molecular weight of 528.02 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-ethyl-3-[2-(2-methylaziridin-2-yl)ethyl]-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline is sourced from PubChem (CID 138637096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).