ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate

C17H12BrF3N2O3 — CID 5140172

IUPACethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C17H12BrF3N2O3/c1-2-25-16(24)14-13(22)12-10(17(19,20)21)7-11(23-15(12)26-14)8-3-5-9(18)6-4-8/h3-7H,2,22H2,1H3
InChIKeyCKQZGUMMVVEKRS-UHFFFAOYSA-N
MW429.19 g/mol
LogP5.03
Rot. Bonds3

About ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate (PubChem CID 5140172) has the molecular formula C17H12BrF3N2O3 and a molecular weight of 429.19 g/mol. Its IUPAC name is ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate
PubChem CID5140172
Molecular FormulaC17H12BrF3N2O3
Molecular Weight429.19 g/mol
Exact Mass428.00
IUPAC Nameethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C17H12BrF3N2O3/c1-2-25-16(24)14-13(22)12-10(17(19,20)21)7-11(23-15(12)26-14)8-3-5-9(18)6-4-8/h3-7H,2,22H2,1H3
InChIKeyCKQZGUMMVVEKRS-UHFFFAOYSA-N
XLogP5.03
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.19
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate (CID 5140172) is ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1oc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2c1N.
What is the InChIKey of ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate?
The InChIKey is CKQZGUMMVVEKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O3/c1-2-25-16(24)14-13(22)12-10(17(19,20)21)7-11(23-15(12)26-14)8-3-5-9(18)6-4-8/h3-7H,2,22H2,1H3.
What are the key properties of ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate has a molecular weight of 429.19 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 5140172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).