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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)

C41H41ClF6N8O8S2 — CID 56848982

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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCC3)c2C#N)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H39ClN8O4S2.2C2HF3O2/c1-23(43-34(47)31(42)5-2-3-14-39)37(48)50-18-17-49-28-12-8-24(9-13-28)32-29(19-40)33(46-15-4-16-46)45-36(30(32)20-41)52-22-27-21-51-35(44-27)25-6-10-26(38)11-7-25;2*3-2(4,5)1(6)7/h6-13,21,23,31H,2-5,14-18,22,39,42H2,1H3,(H,43,47);2*(H,6,7)/t23-,31-;;/m0../s1
InChIKeyBLSQIMCYANMLIR-PWUXZDPHSA-N
MW987.40 g/mol
LogP6.92
Rot. Bonds17

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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 56848982) has the molecular formula C41H41ClF6N8O8S2 and a molecular weight of 987.40 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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID56848982
Molecular FormulaC41H41ClF6N8O8S2
Molecular Weight987.40 g/mol
Exact Mass986.21
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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCC3)c2C#N)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H39ClN8O4S2.2C2HF3O2/c1-23(43-34(47)31(42)5-2-3-14-39)37(48)50-18-17-49-28-12-8-24(9-13-28)32-29(19-40)33(46-15-4-16-46)45-36(30(32)20-41)52-22-27-21-51-35(44-27)25-6-10-26(38)11-7-25;2*3-2(4,5)1(6)7/h6-13,21,23,31H,2-5,14-18,22,39,42H2,1H3,(H,43,47);2*(H,6,7)/t23-,31-;;/m0../s1
InChIKeyBLSQIMCYANMLIR-PWUXZDPHSA-N
XLogP6.92
TPSA267.87 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.40
LogP ≤ 56.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) (CID 56848982) 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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) is C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCC3)c2C#N)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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BLSQIMCYANMLIR-PWUXZDPHSA-N. The full InChI is InChI=1S/C37H39ClN8O4S2.2C2HF3O2/c1-23(43-34(47)31(42)5-2-3-14-39)37(48)50-18-17-49-28-12-8-24(9-13-28)32-29(19-40)33(46-15-4-16-46)45-36(30(32)20-41)52-22-27-21-51-35(44-27)25-6-10-26(38)11-7-25;2*3-2(4,5)1(6)7/h6-13,21,23,31H,2-5,14-18,22,39,42H2,1H3,(H,43,47);2*(H,6,7)/t23-,31-;;/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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 987.40 g/mol, XLogP of 6.92, 17 rotatable bonds, 5 hydrogen bond donors, and 15 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-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56848982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).