(2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile

C19H14F5N3O — CID 166499686

IUPAC(2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C19H14F5N3O/c20-17(21)28-15-7-13(19(22,23)24)9-27-10-18(26-16(15)27)5-1-2-12-6-11(8-25)3-4-14(12)18/h3-4,6-7,9,17H,1-2,5,10H2/t18-/m1/s1
InChIKeyJMRXEVIQXXKWIS-GOSISDBHSA-N
MW395.33 g/mol
LogP4.39
Rot. Bonds2

About (2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile

(2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile (PubChem CID 166499686) has the molecular formula C19H14F5N3O and a molecular weight of 395.33 g/mol. Its IUPAC name is (2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile.

Molecular Properties

Compound Name(2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile
PubChem CID166499686
Molecular FormulaC19H14F5N3O
Molecular Weight395.33 g/mol
Exact Mass395.11
IUPAC Name(2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C19H14F5N3O/c20-17(21)28-15-7-13(19(22,23)24)9-27-10-18(26-16(15)27)5-1-2-12-6-11(8-25)3-4-14(12)18/h3-4,6-7,9,17H,1-2,5,10H2/t18-/m1/s1
InChIKeyJMRXEVIQXXKWIS-GOSISDBHSA-N
XLogP4.39
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile?
The IUPAC name of (2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile (CID 166499686) is (2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile.
What is the SMILES notation for (2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile?
The canonical SMILES for (2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile is N#Cc1ccc2c(c1)CCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1.
What is the InChIKey of (2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile?
The InChIKey is JMRXEVIQXXKWIS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H14F5N3O/c20-17(21)28-15-7-13(19(22,23)24)9-27-10-18(26-16(15)27)5-1-2-12-6-11(8-25)3-4-14(12)18/h3-4,6-7,9,17H,1-2,5,10H2/t18-/m1/s1.
What are the key properties of (2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile?
(2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile has a molecular weight of 395.33 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-(difluoromethoxy)-6-(trifluoromethyl)spiro[3H-imidazo[1,2-a]pyridine-2,5'-7,8-dihydro-6H-naphthalene]-2'-carbonitrile is sourced from PubChem (CID 166499686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).