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

C34H30ClF3N6O5S2 — CID 68763795

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

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid (PubChem CID 68763795) has the molecular formula C34H30ClF3N6O5S2 and a molecular weight of 759.23 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 68763795
• Molecular Formula: C34H30ClF3N6O5S2
• Molecular Weight: 759.23 g/mol
• Exact Mass: 758.14
• IUPAC Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCCC2)c(C#N)c1-c1ccc(OCCOC(=O)CCN)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H29ClN6O3S2.C2HF3O2/c33-23-7-3-22(4-8-23)31-37-24(19-43-31)20-44-32-27(18-36)29(26(17-35)30(38-32)39-13-1-2-14-39)21-5-9-25(10-6-21)41-15-16-42-28(40)11-12-34;3-2(4,5)1(6)7/h3-10,19H,1-2,11-16,20,34H2;(H,6,7)
• InChIKey: SMXGDLMDKGRFFU-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 175.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.23
LogP ≤ 5	7.07
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-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid (CID 68763795) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid is N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCCC2)c(C#N)c1-c1ccc(OCCOC(=O)CCN)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is SMXGDLMDKGRFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O3S2.C2HF3O2/c33-23-7-3-22(4-8-23)31-37-24(19-43-31)20-44-32-27(18-36)29(26(17-35)30(38-32)39-13-1-2-14-39)21-5-9-25(10-6-21)41-15-16-42-28(40)11-12-34;3-2(4,5)1(6)7/h3-10,19H,1-2,11-16,20,34H2;(H,6,7).

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

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 759.23 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68763795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).