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

C34H30ClF3N6O5S2 — CID 90114553

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

3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 90114553) has the molecular formula C34H30ClF3N6O5S2 and a molecular weight of 759.23 g/mol. Its IUPAC name is 3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 90114553
• Molecular Formula: C34H30ClF3N6O5S2
• Molecular Weight: 759.23 g/mol
• Exact Mass: 758.14
• IUPAC Name: 3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCCC2)c(C#N)c1-c1ccc(OCCNCCC(=O)O)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(18-35)29(26(17-34)30(38-32)39-14-1-2-15-39)21-5-9-25(10-6-21)42-16-13-36-12-11-28(40)41;3-2(4,5)1(6)7/h3-10,19,36H,1-2,11-16,20H2,(H,40,41);(H,6,7)
• InChIKey: SZDQPAAKKZDNMH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 172.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.23
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 90114553) is 3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is SZDQPAAKKZDNMH-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(18-35)29(26(17-34)30(38-32)39-14-1-2-15-39)21-5-9-25(10-6-21)42-16-13-36-12-11-28(40)41;3-2(4,5)1(6)7/h3-10,19,36H,1-2,11-16,20H2,(H,40,41);(H,6,7).

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

3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 759.23 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90114553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).