4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate

C16H10F3N3O3 — CID 139567677

IUPAC4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate
SMILESO=C(OCC#CC(F)(F)F)C(=O)N(c1ccncc1)c1ccncc1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)6-1-11-25-15(24)14(23)22(12-2-7-20-8-3-12)13-4-9-21-10-5-13/h2-5,7-10H,11H2
InChIKeyIJGPHIAHAKVOBZ-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.25
Rot. Bonds3

About 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate

4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate (PubChem CID 139567677) has the molecular formula C16H10F3N3O3 and a molecular weight of 349.27 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate
PubChem CID139567677
Molecular FormulaC16H10F3N3O3
Molecular Weight349.27 g/mol
Exact Mass349.07
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate
SMILESO=C(OCC#CC(F)(F)F)C(=O)N(c1ccncc1)c1ccncc1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)6-1-11-25-15(24)14(23)22(12-2-7-20-8-3-12)13-4-9-21-10-5-13/h2-5,7-10H,11H2
InChIKeyIJGPHIAHAKVOBZ-UHFFFAOYSA-N
XLogP2.25
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate 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 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate (CID 139567677) is 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate is O=C(OCC#CC(F)(F)F)C(=O)N(c1ccncc1)c1ccncc1.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
The InChIKey is IJGPHIAHAKVOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3/c17-16(18,19)6-1-11-25-15(24)14(23)22(12-2-7-20-8-3-12)13-4-9-21-10-5-13/h2-5,7-10H,11H2.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate?
4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate has a molecular weight of 349.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-ynyl 2-(dipyridin-4-ylamino)-2-oxoacetate is sourced from PubChem (CID 139567677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).