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

C25H18F2N4O2 — CID 58424175

IUPAC3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)C2(CC(c3cccc(F)c3F)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H18F2N4O2/c1-31-23(32)25(30-24(31)29)12-21(17-6-3-7-19(26)22(17)27)33-20-9-8-16(11-18(20)25)15-5-2-4-14(10-15)13-28/h2-11,21H,12H2,1H3,(H2,29,30)
InChIKeyNOOXYTHCCFPZHX-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.01
Rot. Bonds2

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

3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (PubChem CID 58424175) has the molecular formula C25H18F2N4O2 and a molecular weight of 444.44 g/mol. Its IUPAC name is 3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
PubChem CID58424175
Molecular FormulaC25H18F2N4O2
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Name3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)C2(CC(c3cccc(F)c3F)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H18F2N4O2/c1-31-23(32)25(30-24(31)29)12-21(17-6-3-7-19(26)22(17)27)33-20-9-8-16(11-18(20)25)15-5-2-4-14(10-15)13-28/h2-11,21H,12H2,1H3,(H2,29,30)
InChIKeyNOOXYTHCCFPZHX-UHFFFAOYSA-N
XLogP4.01
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The IUPAC name of 3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (CID 58424175) is 3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.
What is the SMILES notation for 3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The canonical SMILES for 3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is CN1C(=O)C2(CC(c3cccc(F)c3F)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The InChIKey is NOOXYTHCCFPZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O2/c1-31-23(32)25(30-24(31)29)12-21(17-6-3-7-19(26)22(17)27)33-20-9-8-16(11-18(20)25)15-5-2-4-14(10-15)13-28/h2-11,21H,12H2,1H3,(H2,29,30).
What are the key properties of 3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile has a molecular weight of 444.44 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is sourced from PubChem (CID 58424175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).