2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid

C33H28ClF3N6O5S2 — CID 56848928

About 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid

2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid (PubChem CID 56848928) has the molecular formula C33H28ClF3N6O5S2 and a molecular weight of 745.20 g/mol. Its IUPAC name is 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 56848928
• Molecular Formula: C33H28ClF3N6O5S2
• Molecular Weight: 745.20 g/mol
• Exact Mass: 744.12
• IUPAC Name: 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCC2)c(C#N)c1-c1ccc(OCCOC(=O)CCN)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H27ClN6O3S2.C2HF3O2/c32-22-6-2-21(3-7-22)30-36-23(18-42-30)19-43-31-26(17-35)28(25(16-34)29(37-31)38-12-1-13-38)20-4-8-24(9-5-20)40-14-15-41-27(39)10-11-33;3-2(4,5)1(6)7/h2-9,18H,1,10-15,19,33H2;(H,6,7)
• InChIKey: BADZVNOUZXWLMC-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 175.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.20
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid (CID 56848928) is 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid is N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCC2)c(C#N)c1-c1ccc(OCCOC(=O)CCN)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is BADZVNOUZXWLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN6O3S2.C2HF3O2/c32-22-6-2-21(3-7-22)30-36-23(18-42-30)19-43-31-26(17-35)28(25(16-34)29(37-31)38-12-1-13-38)20-4-8-24(9-5-20)40-14-15-41-27(39)10-11-33;3-2(4,5)1(6)7/h2-9,18H,1,10-15,19,33H2;(H,6,7).

What are the key properties of 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid?

2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 745.20 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56848928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).