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

C18H10BrF7N2O2 — CID 166499622

IUPAC(2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one
SMILESO=C1c2c(ccc(Br)c2F)[C@@]2(C[C@H]1F)CN1C=C(C(F)(F)F)C=C(OC(F)F)C1=N2
InChIInChI=1S/C18H10BrF7N2O2/c19-9-2-1-8-12(13(9)21)14(29)10(20)4-17(8)6-28-5-7(18(24,25)26)3-11(15(28)27-17)30-16(22)23/h1-3,5,10,16H,4,6H2/t10-,17-/m1/s1
InChIKeyZIORQIBHOFHHHI-BMLIUANNSA-N
MW499.18 g/mol
LogP5.01
Rot. Bonds2

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

(2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one (PubChem CID 166499622) has the molecular formula C18H10BrF7N2O2 and a molecular weight of 499.18 g/mol. Its IUPAC name is (2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one.

Molecular Properties

Compound Name(2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one
PubChem CID166499622
Molecular FormulaC18H10BrF7N2O2
Molecular Weight499.18 g/mol
Exact Mass497.98
IUPAC Name(2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one
SMILESO=C1c2c(ccc(Br)c2F)[C@@]2(C[C@H]1F)CN1C=C(C(F)(F)F)C=C(OC(F)F)C1=N2
InChIInChI=1S/C18H10BrF7N2O2/c19-9-2-1-8-12(13(9)21)14(29)10(20)4-17(8)6-28-5-7(18(24,25)26)3-11(15(28)27-17)30-16(22)23/h1-3,5,10,16H,4,6H2/t10-,17-/m1/s1
InChIKeyZIORQIBHOFHHHI-BMLIUANNSA-N
XLogP5.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.18
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one?
The IUPAC name of (2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one (CID 166499622) is (2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one.
What is the SMILES notation for (2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one?
The canonical SMILES for (2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one is O=C1c2c(ccc(Br)c2F)[C@@]2(C[C@H]1F)CN1C=C(C(F)(F)F)C=C(OC(F)F)C1=N2.
What is the InChIKey of (2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one?
The InChIKey is ZIORQIBHOFHHHI-BMLIUANNSA-N. The full InChI is InChI=1S/C18H10BrF7N2O2/c19-9-2-1-8-12(13(9)21)14(29)10(20)4-17(8)6-28-5-7(18(24,25)26)3-11(15(28)27-17)30-16(22)23/h1-3,5,10,16H,4,6H2/t10-,17-/m1/s1.
What are the key properties of (2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one?
(2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one has a molecular weight of 499.18 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-7-bromo-8'-(difluoromethoxy)-2,8-difluoro-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-1-one is sourced from PubChem (CID 166499622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).