2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile

C27H23F4N3O — CID 24967655

About 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 24967655) has the molecular formula C27H23F4N3O and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 24967655
• Molecular Formula: C27H23F4N3O
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.18
• IUPAC Name: 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(C(F)(F)F)cc1C#N
• InChI: InChI=1S/C27H23F4N3O/c1-25-14-19-16-33-34(23-6-4-22(28)5-7-23)24(19)13-20(25)9-11-26(25,35)10-8-17-2-3-21(27(29,30)31)12-18(17)15-32/h2-7,12-13,16,35H,8-11,14H2,1H3/t25-,26-/m0/s1
• InChIKey: XIUXYHLHXYTGJA-UIOOFZCWSA-N
• XLogP: 6.01
• TPSA: 61.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile?

The IUPAC name of 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile (CID 24967655) is 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile?

The canonical SMILES for 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(C(F)(F)F)cc1C#N.

What is the InChIKey of 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile?

The InChIKey is XIUXYHLHXYTGJA-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H23F4N3O/c1-25-14-19-16-33-34(23-6-4-22(28)5-7-23)24(19)13-20(25)9-11-26(25,35)10-8-17-2-3-21(27(29,30)31)12-18(17)15-32/h2-7,12-13,16,35H,8-11,14H2,1H3/t25-,26-/m0/s1.

What are the key properties of 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile?

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 481.49 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 24967655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).