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

C33H28ClF3N6O5S2 — CID 68762908

IUPAC2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCC3)c2C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H27ClN6O3S2.C2HF3O2/c1-19(35)31(39)41-14-13-40-24-9-5-20(6-10-24)27-25(15-33)28(38-11-2-12-38)37-30(26(27)16-34)43-18-23-17-42-29(36-23)21-3-7-22(32)8-4-21;3-2(4,5)1(6)7/h3-10,17,19H,2,11-14,18,35H2,1H3;(H,6,7)/t19-;/m0./s1
InChIKeyVMDIBOSSSKERKN-FYZYNONXSA-N
MW745.21 g/mol
LogP6.67
Rot. Bonds11

About 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid (PubChem CID 68762908) has the molecular formula C33H28ClF3N6O5S2 and a molecular weight of 745.21 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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
PubChem CID68762908
Molecular FormulaC33H28ClF3N6O5S2
Molecular Weight745.21 g/mol
Exact Mass744.12
IUPAC Name2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCC3)c2C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H27ClN6O3S2.C2HF3O2/c1-19(35)31(39)41-14-13-40-24-9-5-20(6-10-24)27-25(15-33)28(38-11-2-12-38)37-30(26(27)16-34)43-18-23-17-42-29(36-23)21-3-7-22(32)8-4-21;3-2(4,5)1(6)7/h3-10,17,19H,2,11-14,18,35H2,1H3;(H,6,7)/t19-;/m0./s1
InChIKeyVMDIBOSSSKERKN-FYZYNONXSA-N
XLogP6.67
TPSA175.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.21
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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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 (2S)-2-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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid (CID 68762908) is 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-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 (2S)-2-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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid is C[C@H](N)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCC3)c2C#N)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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is VMDIBOSSSKERKN-FYZYNONXSA-N. The full InChI is InChI=1S/C31H27ClN6O3S2.C2HF3O2/c1-19(35)31(39)41-14-13-40-24-9-5-20(6-10-24)27-25(15-33)28(38-11-2-12-38)37-30(26(27)16-34)43-18-23-17-42-29(36-23)21-3-7-22(32)8-4-21;3-2(4,5)1(6)7/h3-10,17,19H,2,11-14,18,35H2,1H3;(H,6,7)/t19-;/m0./s1.
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 (2S)-2-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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 745.21 g/mol, XLogP of 6.67, 11 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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68762908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).