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

C28H27F4N3O2 — CID 59612799

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

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 59612799) 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-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 59612799
• Molecular Formula: C28H27F4N3O2
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide
• SMILES: CO[C@@]1(CCc2ccc(C(F)(F)F)cc2C(N)=O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
• InChI: InChI=1S/C28H27F4N3O2/c1-26-15-18-16-34-35(22-7-5-21(29)6-8-22)24(18)14-19(26)10-12-27(26,37-2)11-9-17-3-4-20(28(30,31)32)13-23(17)25(33)36/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,33,36)/t26-,27-/m0/s1
• InChIKey: CYCFYDSNZAAHNV-SVBPBHIXSA-N
• XLogP: 5.89
• TPSA: 70.14 Ų
• H-Bond Donors: 1
• 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	5.89
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-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 59612799) is 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide is CO[C@@]1(CCc2ccc(C(F)(F)F)cc2C(N)=O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.

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

The InChIKey is CYCFYDSNZAAHNV-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H27F4N3O2/c1-26-15-18-16-34-35(22-7-5-21(29)6-8-22)24(18)14-19(26)10-12-27(26,37-2)11-9-17-3-4-20(28(30,31)32)13-23(17)25(33)36/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,33,36)/t26-,27-/m0/s1.

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

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 513.54 g/mol, XLogP of 5.89, 6 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-methoxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59612799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).