(1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile

C18H12BrF4N3O — CID 166499618

IUPAC(1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile
SMILESN#CC1=CN2C[C@@]3(CC[C@H](F)c4c3ccc(Br)c4F)N=C2C(OC(F)F)=C1
InChIInChI=1S/C18H12BrF4N3O/c19-11-2-1-10-14(15(11)21)12(20)3-4-18(10)8-26-7-9(6-24)5-13(16(26)25-18)27-17(22)23/h1-2,5,7,12,17H,3-4,8H2/t12-,18+/m0/s1
InChIKeyNCZYADHDLSFLTE-KPZWWZAWSA-N
MW442.21 g/mol
LogP4.85
Rot. Bonds2

About (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile

(1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile (PubChem CID 166499618) has the molecular formula C18H12BrF4N3O and a molecular weight of 442.21 g/mol. Its IUPAC name is (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile.

Molecular Properties

Compound Name(1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile
PubChem CID166499618
Molecular FormulaC18H12BrF4N3O
Molecular Weight442.21 g/mol
Exact Mass441.01
IUPAC Name(1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile
SMILESN#CC1=CN2C[C@@]3(CC[C@H](F)c4c3ccc(Br)c4F)N=C2C(OC(F)F)=C1
InChIInChI=1S/C18H12BrF4N3O/c19-11-2-1-10-14(15(11)21)12(20)3-4-18(10)8-26-7-9(6-24)5-13(16(26)25-18)27-17(22)23/h1-2,5,7,12,17H,3-4,8H2/t12-,18+/m0/s1
InChIKeyNCZYADHDLSFLTE-KPZWWZAWSA-N
XLogP4.85
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
The IUPAC name of (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile (CID 166499618) is (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile.
What is the SMILES notation for (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
The canonical SMILES for (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile is N#CC1=CN2C[C@@]3(CC[C@H](F)c4c3ccc(Br)c4F)N=C2C(OC(F)F)=C1.
What is the InChIKey of (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
The InChIKey is NCZYADHDLSFLTE-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H12BrF4N3O/c19-11-2-1-10-14(15(11)21)12(20)3-4-18(10)8-26-7-9(6-24)5-13(16(26)25-18)27-17(22)23/h1-2,5,7,12,17H,3-4,8H2/t12-,18+/m0/s1.
What are the key properties of (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
(1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile has a molecular weight of 442.21 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7-bromo-8'-(difluoromethoxy)-1,8-difluorospiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile is sourced from PubChem (CID 166499618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).