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

C32H28ClF3N6O5S2 — CID 90097313

IUPAC2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)C(=O)OCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H27ClN6O3S2.C2HF3O2/c1-17(2)26(34)30(38)40-12-11-39-22-9-5-18(6-10-22)25-23(13-32)27(35)37-29(24(25)14-33)42-16-21-15-41-28(36-21)19-3-7-20(31)8-4-19;3-2(4,5)1(6)7/h3-10,15,17,26H,11-12,16,34H2,1-2H3,(H2,35,37);(H,6,7)/t26-;/m0./s1
InChIKeyGEGJNUMPIONTOP-SNYZSRNZSA-N
MW733.19 g/mol
LogP6.68
Rot. Bonds11

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

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 90097313) has the molecular formula C32H28ClF3N6O5S2 and a molecular weight of 733.19 g/mol. Its IUPAC name is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID90097313
Molecular FormulaC32H28ClF3N6O5S2
Molecular Weight733.19 g/mol
Exact Mass732.12
IUPAC Name2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)C(=O)OCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H27ClN6O3S2.C2HF3O2/c1-17(2)26(34)30(38)40-12-11-39-22-9-5-18(6-10-22)25-23(13-32)27(35)37-29(24(25)14-33)42-16-21-15-41-28(36-21)19-3-7-20(31)8-4-19;3-2(4,5)1(6)7/h3-10,15,17,26H,11-12,16,34H2,1-2H3,(H2,35,37);(H,6,7)/t26-;/m0./s1
InChIKeyGEGJNUMPIONTOP-SNYZSRNZSA-N
XLogP6.68
TPSA198.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.19
LogP ≤ 56.68
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-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (CID 90097313) is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is CC(C)[C@H](N)C(=O)OCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is GEGJNUMPIONTOP-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H27ClN6O3S2.C2HF3O2/c1-17(2)26(34)30(38)40-12-11-39-22-9-5-18(6-10-22)25-23(13-32)27(35)37-29(24(25)14-33)42-16-21-15-41-28(36-21)19-3-7-20(31)8-4-19;3-2(4,5)1(6)7/h3-10,15,17,26H,11-12,16,34H2,1-2H3,(H2,35,37);(H,6,7)/t26-;/m0./s1.
What are the key properties of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?
2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 733.19 g/mol, XLogP of 6.68, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90097313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).