tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate

C16H16BrClFN3O2 — CID 68860780

IUPACtert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(N)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H16BrClFN3O2/c1-16(2,3)24-15(23)9-7-21-14(20)12(19)13(9)22-11-5-4-8(17)6-10(11)18/h4-7H,1-3H3,(H3,20,21,22)
InChIKeyYAELKEVWDOOJJX-UHFFFAOYSA-N
MW416.68 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate

tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate (PubChem CID 68860780) has the molecular formula C16H16BrClFN3O2 and a molecular weight of 416.68 g/mol. Its IUPAC name is tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate
PubChem CID68860780
Molecular FormulaC16H16BrClFN3O2
Molecular Weight416.68 g/mol
Exact Mass415.01
IUPAC Nametert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(N)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H16BrClFN3O2/c1-16(2,3)24-15(23)9-7-21-14(20)12(19)13(9)22-11-5-4-8(17)6-10(11)18/h4-7H,1-3H3,(H3,20,21,22)
InChIKeyYAELKEVWDOOJJX-UHFFFAOYSA-N
XLogP4.92
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.68
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate 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 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate (CID 68860780) is tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate is CC(C)(C)OC(=O)c1cnc(N)c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate?
The InChIKey is YAELKEVWDOOJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN3O2/c1-16(2,3)24-15(23)9-7-21-14(20)12(19)13(9)22-11-5-4-8(17)6-10(11)18/h4-7H,1-3H3,(H3,20,21,22).
What are the key properties of tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate?
tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate has a molecular weight of 416.68 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-4-(4-bromo-2-chloroanilino)-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 68860780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).