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

C37H34ClF6N7O7S2 — CID 56848980

IUPAC2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCC2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CCCN)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C33H32ClN7O3S2.2C2HF3O2/c34-23-8-4-22(5-9-23)31-39-24(19-45-31)20-46-32-27(18-37)29(26(17-36)30(40-32)41-13-2-14-41)21-6-10-25(11-7-21)43-15-16-44-33(42)28(38)3-1-12-35;2*3-2(4,5)1(6)7/h4-11,19,28H,1-3,12-16,20,35,38H2;2*(H,6,7)/t28-;;/m0../s1
InChIKeyJLZDGLMGJKAQGZ-ZXVJYWQYSA-N
MW902.30 g/mol
LogP7.03
Rot. Bonds14

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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 56848980) has the molecular formula C37H34ClF6N7O7S2 and a molecular weight of 902.30 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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID56848980
Molecular FormulaC37H34ClF6N7O7S2
Molecular Weight902.30 g/mol
Exact Mass901.16
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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCC2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CCCN)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C33H32ClN7O3S2.2C2HF3O2/c34-23-8-4-22(5-9-23)31-39-24(19-45-31)20-46-32-27(18-37)29(26(17-36)30(40-32)41-13-2-14-41)21-6-10-25(11-7-21)43-15-16-44-33(42)28(38)3-1-12-35;2*3-2(4,5)1(6)7/h4-11,19,28H,1-3,12-16,20,35,38H2;2*(H,6,7)/t28-;;/m0../s1
InChIKeyJLZDGLMGJKAQGZ-ZXVJYWQYSA-N
XLogP7.03
TPSA238.77 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.30
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) (CID 56848980) 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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) is N#Cc1c(SCc2csc(-c3ccc(Cl)cc3)n2)nc(N2CCC2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CCCN)cc1.O=C(O)C(F)(F)F.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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JLZDGLMGJKAQGZ-ZXVJYWQYSA-N. The full InChI is InChI=1S/C33H32ClN7O3S2.2C2HF3O2/c34-23-8-4-22(5-9-23)31-39-24(19-45-31)20-46-32-27(18-37)29(26(17-36)30(40-32)41-13-2-14-41)21-6-10-25(11-7-21)43-15-16-44-33(42)28(38)3-1-12-35;2*3-2(4,5)1(6)7/h4-11,19,28H,1-3,12-16,20,35,38H2;2*(H,6,7)/t28-;;/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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 902.30 g/mol, XLogP of 7.03, 14 rotatable bonds, 4 hydrogen bond donors, and 14 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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56848980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).