4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile

C19H12F3N3O2 — CID 151972696

IUPAC4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@@]3(O)C(=O)c4cc(C(F)(F)F)ccc4N=C23)cc1
InChIInChI=1S/C19H12F3N3O2/c20-19(21,22)12-3-6-15-14(9-12)16(26)18(27)7-8-25(17(18)24-15)13-4-1-11(10-23)2-5-13/h1-6,9,27H,7-8H2/t18-/m1/s1
InChIKeyUAZUMSMXQTUKTJ-GOSISDBHSA-N
MW371.32 g/mol
LogP3.44
Rot. Bonds1

About 4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile

4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile (PubChem CID 151972696) has the molecular formula C19H12F3N3O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
PubChem CID151972696
Molecular FormulaC19H12F3N3O2
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@@]3(O)C(=O)c4cc(C(F)(F)F)ccc4N=C23)cc1
InChIInChI=1S/C19H12F3N3O2/c20-19(21,22)12-3-6-15-14(9-12)16(26)18(27)7-8-25(17(18)24-15)13-4-1-11(10-23)2-5-13/h1-6,9,27H,7-8H2/t18-/m1/s1
InChIKeyUAZUMSMXQTUKTJ-GOSISDBHSA-N
XLogP3.44
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
CID 166787468
(3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 176733611
[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid
CID 130277434
(3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 153374809
4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde
CID 166787456
(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 150857330
7-hydroxy-4-phenyl-2,4,10,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
CID 148516761
5-ethyl-6-oxo-2-(trifluoromethyl)-7H-pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756907
6-cyano-9-[4-(trifluoromethyl)phenyl]carbazole-3-carboxylic acid
CID 162680923
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-cyanophenyl)piperazine-1-carboxamide
CID 74227984
4-[2-oxo-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 139661686
4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 127048030

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile (CID 151972696) is 4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile is N#Cc1ccc(N2CC[C@@]3(O)C(=O)c4cc(C(F)(F)F)ccc4N=C23)cc1.
What is the InChIKey of 4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile?
The InChIKey is UAZUMSMXQTUKTJ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H12F3N3O2/c20-19(21,22)12-3-6-15-14(9-12)16(26)18(27)7-8-25(17(18)24-15)13-4-1-11(10-23)2-5-13/h1-6,9,27H,7-8H2/t18-/m1/s1.
What are the key properties of 4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile?
4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile has a molecular weight of 371.32 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 151972696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).