4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile

C25H17F4N3O — CID 162584627

IUPAC4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2N=C3c4ccc(O)cc4CCC3[C@@H]2c2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C25H17F4N3O/c26-17-5-1-14(2-6-17)24-21-9-4-15-11-19(33)8-10-20(15)23(21)31-32(24)18-7-3-16(13-30)22(12-18)25(27,28)29/h1-3,5-8,10-12,21,24,33H,4,9H2/t21?,24-/m0/s1
InChIKeyNCHUGOJKQNXOLK-FHZUCYEKSA-N
MW451.42 g/mol
LogP5.95
Rot. Bonds2

About 4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162584627) has the molecular formula C25H17F4N3O and a molecular weight of 451.42 g/mol. Its IUPAC name is 4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID162584627
Molecular FormulaC25H17F4N3O
Molecular Weight451.42 g/mol
Exact Mass451.13
IUPAC Name4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2N=C3c4ccc(O)cc4CCC3[C@@H]2c2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C25H17F4N3O/c26-17-5-1-14(2-6-17)24-21-9-4-15-11-19(33)8-10-20(15)23(21)31-32(24)18-7-3-16(13-30)22(12-18)25(27,28)29/h1-3,5-8,10-12,21,24,33H,4,9H2/t21?,24-/m0/s1
InChIKeyNCHUGOJKQNXOLK-FHZUCYEKSA-N
XLogP5.95
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Related Compounds

4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile
CID 162123267
(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 59429362
4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid
CID 143664514
5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid
CID 59429417
2-(3-chloro-4-cyanophenyl)-3-piperidin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66722541
(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxolan-3-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914739
4-[3-(cyclopenten-1-yl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-methylbenzonitrile
CID 141204181
2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile
CID 154495475
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
N-[4-cyano-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide
CID 11417179

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 162584627) is 4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2N=C3c4ccc(O)cc4CCC3[C@@H]2c2ccc(F)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NCHUGOJKQNXOLK-FHZUCYEKSA-N. The full InChI is InChI=1S/C25H17F4N3O/c26-17-5-1-14(2-6-17)24-21-9-4-15-11-19(33)8-10-20(15)23(21)31-32(24)18-7-3-16(13-30)22(12-18)25(27,28)29/h1-3,5-8,10-12,21,24,33H,4,9H2/t21?,24-/m0/s1.
What are the key properties of 4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 451.42 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162584627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).