tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate

C27H31F2N3O3 — CID 69355475

IUPACtert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate
SMILESCN(CCCCOCC(=O)OC(C)(C)C)c1cnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H31F2N3O3/c1-27(2,3)35-24(33)18-34-16-6-5-15-32(4)23-17-30-25(19-7-11-21(28)12-8-19)26(31-23)20-9-13-22(29)14-10-20/h7-14,17H,5-6,15-16,18H2,1-4H3
InChIKeySOYVQPCDESZDGY-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.66
Rot. Bonds10

About tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate

tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate (PubChem CID 69355475) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate
PubChem CID69355475
Molecular FormulaC27H31F2N3O3
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Nametert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate
SMILESCN(CCCCOCC(=O)OC(C)(C)C)c1cnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H31F2N3O3/c1-27(2,3)35-24(33)18-34-16-6-5-15-32(4)23-17-30-25(19-7-11-21(28)12-8-19)26(31-23)20-9-13-22(29)14-10-20/h7-14,17H,5-6,15-16,18H2,1-4H3
InChIKeySOYVQPCDESZDGY-UHFFFAOYSA-N
XLogP5.66
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate 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 tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate (CID 69355475) is tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate is CN(CCCCOCC(=O)OC(C)(C)C)c1cnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate?
The InChIKey is SOYVQPCDESZDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-27(2,3)35-24(33)18-34-16-6-5-15-32(4)23-17-30-25(19-7-11-21(28)12-8-19)26(31-23)20-9-13-22(29)14-10-20/h7-14,17H,5-6,15-16,18H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate?
tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate has a molecular weight of 483.56 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5,6-bis(4-fluorophenyl)pyrazin-2-yl]-methylamino]butoxy]acetate is sourced from PubChem (CID 69355475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).