ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate

C16H14BrFN2O3 — CID 71126426

IUPACethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2ccncc2c1NC1CC=C(Br)C=C1F
InChIInChI=1S/C16H14BrFN2O3/c1-2-22-16(21)15-14(10-8-19-6-5-13(10)23-15)20-12-4-3-9(17)7-11(12)18/h3,5-8,12,20H,2,4H2,1H3
InChIKeyVHANAXAPXOONFC-UHFFFAOYSA-N
MW381.20 g/mol
LogP4.32
Rot. Bonds4

About ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate

ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate (PubChem CID 71126426) has the molecular formula C16H14BrFN2O3 and a molecular weight of 381.20 g/mol. Its IUPAC name is ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate
PubChem CID71126426
Molecular FormulaC16H14BrFN2O3
Molecular Weight381.20 g/mol
Exact Mass380.02
IUPAC Nameethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2ccncc2c1NC1CC=C(Br)C=C1F
InChIInChI=1S/C16H14BrFN2O3/c1-2-22-16(21)15-14(10-8-19-6-5-13(10)23-15)20-12-4-3-9(17)7-11(12)18/h3,5-8,12,20H,2,4H2,1H3
InChIKeyVHANAXAPXOONFC-UHFFFAOYSA-N
XLogP4.32
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate (CID 71126426) is ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1oc2ccncc2c1NC1CC=C(Br)C=C1F.
What is the InChIKey of ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate?
The InChIKey is VHANAXAPXOONFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3/c1-2-22-16(21)15-14(10-8-19-6-5-13(10)23-15)20-12-4-3-9(17)7-11(12)18/h3,5-8,12,20H,2,4H2,1H3.
What are the key properties of ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate?
ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate has a molecular weight of 381.20 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 71126426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).