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

C33H28ClF3N6O5S2 — CID 66605594

IUPAC3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCC2)c(C#N)c1-c1ccc(OCCNCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H27ClN6O3S2.C2HF3O2/c32-22-6-2-21(3-7-22)30-36-23(18-42-30)19-43-31-26(17-34)28(25(16-33)29(37-31)38-13-1-14-38)20-4-8-24(9-5-20)41-15-12-35-11-10-27(39)40;3-2(4,5)1(6)7/h2-9,18,35H,1,10-15,19H2,(H,39,40);(H,6,7)
InChIKeyGFYUCCFYFMMXPD-UHFFFAOYSA-N
MW745.20 g/mol
LogP6.85
Rot. Bonds13

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

3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66605594) has the molecular formula C33H28ClF3N6O5S2 and a molecular weight of 745.20 g/mol. Its IUPAC name is 3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66605594
Molecular FormulaC33H28ClF3N6O5S2
Molecular Weight745.20 g/mol
Exact Mass744.12
IUPAC Name3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCC2)c(C#N)c1-c1ccc(OCCNCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H27ClN6O3S2.C2HF3O2/c32-22-6-2-21(3-7-22)30-36-23(18-42-30)19-43-31-26(17-34)28(25(16-33)29(37-31)38-13-1-14-38)20-4-8-24(9-5-20)41-15-12-35-11-10-27(39)40;3-2(4,5)1(6)7/h2-9,18,35H,1,10-15,19H2,(H,39,40);(H,6,7)
InChIKeyGFYUCCFYFMMXPD-UHFFFAOYSA-N
XLogP6.85
TPSA172.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.20
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 66605594) is 3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCC2)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-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GFYUCCFYFMMXPD-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(17-34)28(25(16-33)29(37-31)38-13-1-14-38)20-4-8-24(9-5-20)41-15-12-35-11-10-27(39)40;3-2(4,5)1(6)7/h2-9,18,35H,1,10-15,19H2,(H,39,40);(H,6,7).
What are the key properties of 3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 745.20 g/mol, XLogP of 6.85, 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-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66605594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).