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

C28H27F4N3O2 — CID 24964076

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

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 24964076) has the molecular formula C28H27F4N3O2 and a molecular weight of 513.54 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]-N-(2,2,2-trifluoroethyl)benzamide.

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]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 24964076
• Molecular Formula: C28H27F4N3O2
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccccc1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C28H27F4N3O2/c1-26-15-19-16-34-35(22-8-6-21(29)7-9-22)24(19)14-20(26)11-13-27(26,37)12-10-18-4-2-3-5-23(18)25(36)33-17-28(30,31)32/h2-9,14,16,37H,10-13,15,17H2,1H3,(H,33,36)/t26-,27-/m0/s1
• InChIKey: FHOGTZMEVMMSJU-SVBPBHIXSA-N
• XLogP: 5.41
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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]-N-(2,2,2-trifluoroethyl)benzamide?

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]-N-(2,2,2-trifluoroethyl)benzamide (CID 24964076) is 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(2,2,2-trifluoroethyl)benzamide.

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]-N-(2,2,2-trifluoroethyl)benzamide?

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]-N-(2,2,2-trifluoroethyl)benzamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccccc1C(=O)NCC(F)(F)F.

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]-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is FHOGTZMEVMMSJU-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H27F4N3O2/c1-26-15-19-16-34-35(22-8-6-21(29)7-9-22)24(19)14-20(26)11-13-27(26,37)12-10-18-4-2-3-5-23(18)25(36)33-17-28(30,31)32/h2-9,14,16,37H,10-13,15,17H2,1H3,(H,33,36)/t26-,27-/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]-N-(2,2,2-trifluoroethyl)benzamide?

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 513.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 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]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 24964076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).