[(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium

C23H26F3N6O2S+ — CID 178125207

IUPAC[(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium
SMILESC#[N+]N1C(NC2CCN(C3(C#N)COC3)CC2)=CC=C/C1=C(/CC#CCNC(C)=O)SC(F)(F)F
InChIInChI=1S/C23H25F3N6O2S/c1-17(33)29-11-4-3-7-20(35-23(24,25)26)19-6-5-8-21(32(19)28-2)30-18-9-12-31(13-10-18)22(14-27)15-34-16-22/h2,5-6,8,18,30H,7,9-13,15-16H2,1H3/p+1/b20-19+
InChIKeySQYINNBGKUTVRV-FMQUCBEESA-O
MW507.56 g/mol
LogP2.92
Rot. Bonds6

About [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium

[(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium (PubChem CID 178125207) has the molecular formula C23H26F3N6O2S+ and a molecular weight of 507.56 g/mol. Its IUPAC name is [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium.

Molecular Properties

Compound Name[(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium
PubChem CID178125207
Molecular FormulaC23H26F3N6O2S+
Molecular Weight507.56 g/mol
Exact Mass507.18
IUPAC Name[(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium
SMILESC#[N+]N1C(NC2CCN(C3(C#N)COC3)CC2)=CC=C/C1=C(/CC#CCNC(C)=O)SC(F)(F)F
InChIInChI=1S/C23H25F3N6O2S/c1-17(33)29-11-4-3-7-20(35-23(24,25)26)19-6-5-8-21(32(19)28-2)30-18-9-12-31(13-10-18)22(14-27)15-34-16-22/h2,5-6,8,18,30H,7,9-13,15-16H2,1H3/p+1/b20-19+
InChIKeySQYINNBGKUTVRV-FMQUCBEESA-O
XLogP2.92
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium?
The IUPAC name of [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium (CID 178125207) is [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium.
What is the SMILES notation for [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium?
The canonical SMILES for [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium is C#[N+]N1C(NC2CCN(C3(C#N)COC3)CC2)=CC=C/C1=C(/CC#CCNC(C)=O)SC(F)(F)F.
What is the InChIKey of [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium?
The InChIKey is SQYINNBGKUTVRV-FMQUCBEESA-O. The full InChI is InChI=1S/C23H25F3N6O2S/c1-17(33)29-11-4-3-7-20(35-23(24,25)26)19-6-5-8-21(32(19)28-2)30-18-9-12-31(13-10-18)22(14-27)15-34-16-22/h2,5-6,8,18,30H,7,9-13,15-16H2,1H3/p+1/b20-19+.
What are the key properties of [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium?
[(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium has a molecular weight of 507.56 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[5-acetamido-1-(trifluoromethylsulfanyl)pent-3-ynylidene]-6-[[1-(3-cyanooxetan-3-yl)piperidin-4-yl]amino]-1-pyridinyl]-methylidyneazanium is sourced from PubChem (CID 178125207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).