(3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate

C16H8BrF5N2O5S — CID 87379617

IUPAC(3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate
SMILESO=C1NC2(CC1(F)F)c1cc(OS(=O)(=O)C(F)(F)F)ccc1Oc1ncc(Br)cc12
InChIInChI=1S/C16H8BrF5N2O5S/c17-7-3-10-12(23-5-7)28-11-2-1-8(29-30(26,27)16(20,21)22)4-9(11)14(10)6-15(18,19)13(25)24-14/h1-5H,6H2,(H,24,25)
InChIKeyFNJVEGVVESYREJ-UHFFFAOYSA-N
MW515.21 g/mol
LogP3.58
Rot. Bonds2

About (3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate

(3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate (PubChem CID 87379617) has the molecular formula C16H8BrF5N2O5S and a molecular weight of 515.21 g/mol. Its IUPAC name is (3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate
PubChem CID87379617
Molecular FormulaC16H8BrF5N2O5S
Molecular Weight515.21 g/mol
Exact Mass513.93
IUPAC Name(3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate
SMILESO=C1NC2(CC1(F)F)c1cc(OS(=O)(=O)C(F)(F)F)ccc1Oc1ncc(Br)cc12
InChIInChI=1S/C16H8BrF5N2O5S/c17-7-3-10-12(23-5-7)28-11-2-1-8(29-30(26,27)16(20,21)22)4-9(11)14(10)6-15(18,19)13(25)24-14/h1-5H,6H2,(H,24,25)
InChIKeyFNJVEGVVESYREJ-UHFFFAOYSA-N
XLogP3.58
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.21
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate?
The IUPAC name of (3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate (CID 87379617) is (3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate is O=C1NC2(CC1(F)F)c1cc(OS(=O)(=O)C(F)(F)F)ccc1Oc1ncc(Br)cc12.
What is the InChIKey of (3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate?
The InChIKey is FNJVEGVVESYREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF5N2O5S/c17-7-3-10-12(23-5-7)28-11-2-1-8(29-30(26,27)16(20,21)22)4-9(11)14(10)6-15(18,19)13(25)24-14/h1-5H,6H2,(H,24,25).
What are the key properties of (3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate?
(3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate has a molecular weight of 515.21 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4',4'-difluoro-5'-oxospiro[chromeno[2,3-b]pyridine-5,2'-pyrrolidine]-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87379617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).