3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

C25H19FN4O2 — CID 58423857

IUPAC3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)[C@@]2(C[C@@H](c3ccc(F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H19FN4O2/c1-30-23(31)25(29-24(30)28)13-22(16-5-8-19(26)9-6-16)32-21-10-7-18(12-20(21)25)17-4-2-3-15(11-17)14-27/h2-12,22H,13H2,1H3,(H2,28,29)/t22-,25-/m0/s1
InChIKeyYBHFWKBHYARYMR-DHLKQENFSA-N
MW426.45 g/mol
LogP3.87
Rot. Bonds2

About 3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (PubChem CID 58423857) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
PubChem CID58423857
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)[C@@]2(C[C@@H](c3ccc(F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H19FN4O2/c1-30-23(31)25(29-24(30)28)13-22(16-5-8-19(26)9-6-16)32-21-10-7-18(12-20(21)25)17-4-2-3-15(11-17)14-27/h2-12,22H,13H2,1H3,(H2,28,29)/t22-,25-/m0/s1
InChIKeyYBHFWKBHYARYMR-DHLKQENFSA-N
XLogP3.87
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The IUPAC name of 3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (CID 58423857) is 3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.
What is the SMILES notation for 3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The canonical SMILES for 3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is CN1C(=O)[C@@]2(C[C@@H](c3ccc(F)cc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The InChIKey is YBHFWKBHYARYMR-DHLKQENFSA-N. The full InChI is InChI=1S/C25H19FN4O2/c1-30-23(31)25(29-24(30)28)13-22(16-5-8-19(26)9-6-16)32-21-10-7-18(12-20(21)25)17-4-2-3-15(11-17)14-27/h2-12,22H,13H2,1H3,(H2,28,29)/t22-,25-/m0/s1.
What are the key properties of 3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile has a molecular weight of 426.45 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is sourced from PubChem (CID 58423857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).