(4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]

C17H12BrF5N2O2 — CID 166499652

IUPAC(4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]
SMILESFC(F)OC1=CC(C(F)(F)F)=CN2C[C@@]3(CCOc4cc(Br)ccc43)N=C12
InChIInChI=1S/C17H12BrF5N2O2/c18-10-1-2-11-12(6-10)26-4-3-16(11)8-25-7-9(17(21,22)23)5-13(14(25)24-16)27-15(19)20/h1-2,5-7,15H,3-4,8H2/t16-/m1/s1
InChIKeyBKCGWRFQHGISTR-MRXNPFEDSA-N
MW451.19 g/mol
LogP4.72
Rot. Bonds2

About (4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]

(4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine] (PubChem CID 166499652) has the molecular formula C17H12BrF5N2O2 and a molecular weight of 451.19 g/mol. Its IUPAC name is (4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine].

Molecular Properties

Compound Name(4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]
PubChem CID166499652
Molecular FormulaC17H12BrF5N2O2
Molecular Weight451.19 g/mol
Exact Mass450.00
IUPAC Name(4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]
SMILESFC(F)OC1=CC(C(F)(F)F)=CN2C[C@@]3(CCOc4cc(Br)ccc43)N=C12
InChIInChI=1S/C17H12BrF5N2O2/c18-10-1-2-11-12(6-10)26-4-3-16(11)8-25-7-9(17(21,22)23)5-13(14(25)24-16)27-15(19)20/h1-2,5-7,15H,3-4,8H2/t16-/m1/s1
InChIKeyBKCGWRFQHGISTR-MRXNPFEDSA-N
XLogP4.72
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.19
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]?
The IUPAC name of (4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine] (CID 166499652) is (4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine].
What is the SMILES notation for (4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]?
The canonical SMILES for (4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine] is FC(F)OC1=CC(C(F)(F)F)=CN2C[C@@]3(CCOc4cc(Br)ccc43)N=C12.
What is the InChIKey of (4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]?
The InChIKey is BKCGWRFQHGISTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H12BrF5N2O2/c18-10-1-2-11-12(6-10)26-4-3-16(11)8-25-7-9(17(21,22)23)5-13(14(25)24-16)27-15(19)20/h1-2,5-7,15H,3-4,8H2/t16-/m1/s1.
What are the key properties of (4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]?
(4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine] has a molecular weight of 451.19 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine] is sourced from PubChem (CID 166499652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).