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

C31H26ClF3N6O5S2 — CID 46850942

IUPAC2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
SMILESCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)[C@H](C)N)cc2)c1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25ClN6O3S2.C2HF3O2/c1-17(33)29(37)39-12-11-38-22-9-5-18(6-10-22)25-23(13-31)26(34-2)36-28(24(25)14-32)41-16-21-15-40-27(35-21)19-3-7-20(30)8-4-19;3-2(4,5)1(6)7/h3-10,15,17H,11-12,16,33H2,1-2H3,(H,34,36);(H,6,7)/t17-;/m0./s1
InChIKeyKFJIPPYJURBOAF-LMOVPXPDSA-N
MW719.17 g/mol
LogP6.51
Rot. Bonds11

About 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid (PubChem CID 46850942) 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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
PubChem CID46850942
Molecular FormulaC31H26ClF3N6O5S2
Molecular Weight719.17 g/mol
Exact Mass718.10
IUPAC Name2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
SMILESCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)[C@H](C)N)cc2)c1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25ClN6O3S2.C2HF3O2/c1-17(33)29(37)39-12-11-38-22-9-5-18(6-10-22)25-23(13-31)26(34-2)36-28(24(25)14-32)41-16-21-15-40-27(35-21)19-3-7-20(30)8-4-19;3-2(4,5)1(6)7/h3-10,15,17H,11-12,16,33H2,1-2H3,(H,34,36);(H,6,7)/t17-;/m0./s1
InChIKeyKFJIPPYJURBOAF-LMOVPXPDSA-N
XLogP6.51
TPSA184.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.17
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-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-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid (CID 46850942) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-(methylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2-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 (2S)-2-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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid is CNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCOC(=O)[C@H](C)N)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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is KFJIPPYJURBOAF-LMOVPXPDSA-N. The full InChI is InChI=1S/C29H25ClN6O3S2.C2HF3O2/c1-17(33)29(37)39-12-11-38-22-9-5-18(6-10-22)25-23(13-31)26(34-2)36-28(24(25)14-32)41-16-21-15-40-27(35-21)19-3-7-20(30)8-4-19;3-2(4,5)1(6)7/h3-10,15,17H,11-12,16,33H2,1-2H3,(H,34,36);(H,6,7)/t17-;/m0./s1.
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 (2S)-2-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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 719.17 g/mol, XLogP of 6.51, 11 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 (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46850942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).