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

C31H26ClF3N6O5S2 — CID 68761961

About 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-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-(methylamino)-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid (PubChem CID 68761961) has the molecular formula C31H26ClF3N6O5S2 and a molecular weight of 719.17 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-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-(methylamino)-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 68761961
• Molecular Formula: C31H26ClF3N6O5S2
• Molecular Weight: 719.17 g/mol
• Exact Mass: 718.10
• IUPAC Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
• SMILES: CNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)CCN)cc2)c1C#N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H25ClN6O3S2.C2HF3O2/c1-34-27-23(14-32)26(18-4-8-22(9-5-18)38-12-13-39-25(37)10-11-31)24(15-33)29(36-27)41-17-21-16-40-28(35-21)19-2-6-20(30)7-3-19;3-2(4,5)1(6)7/h2-9,16H,10-13,17,31H2,1H3,(H,34,36);(H,6,7)
• InChIKey: FPHJZNYNTOAWLC-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 184.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.17
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
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-(methylamino)-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-(methylamino)-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid (CID 68761961) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-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-(methylamino)-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-(methylamino)-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid is CNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)CCN)cc2)c1C#N.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-(methylamino)-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is FPHJZNYNTOAWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O3S2.C2HF3O2/c1-34-27-23(14-32)26(18-4-8-22(9-5-18)38-12-13-39-25(37)10-11-31)24(15-33)29(36-27)41-17-21-16-40-28(35-21)19-2-6-20(30)7-3-19;3-2(4,5)1(6)7/h2-9,16H,10-13,17,31H2,1H3,(H,34,36);(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-(methylamino)-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-(methylamino)-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 719.17 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 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-(methylamino)-4-pyridinyl]phenoxy]ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68761961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).