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

C29H31F2N3O2 — CID 24945619

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

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-propylbenzamide (PubChem CID 24945619) has the molecular formula C29H31F2N3O2 and a molecular weight of 491.58 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]-6-fluoro-N-propylbenzamide.

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]-6-fluoro-N-propylbenzamide
• PubChem CID: 24945619
• Molecular Formula: C29H31F2N3O2
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.24
• IUPAC Name: 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-propylbenzamide
• SMILES: CCCNC(=O)c1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
• InChI: InChI=1S/C29H31F2N3O2/c1-3-15-32-27(35)26-19(5-4-6-24(26)31)11-13-29(36)14-12-21-16-25-20(17-28(21,29)2)18-33-34(25)23-9-7-22(30)8-10-23/h4-10,16,18,36H,3,11-15,17H2,1-2H3,(H,32,35)/t28-,29-/m0/s1
• InChIKey: YVAPHXZZWXOCGQ-VMPREFPWSA-N
• XLogP: 5.39
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	5.39
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]-6-fluoro-N-propylbenzamide?

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]-6-fluoro-N-propylbenzamide (CID 24945619) is 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-propylbenzamide.

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]-6-fluoro-N-propylbenzamide?

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]-6-fluoro-N-propylbenzamide is CCCNC(=O)c1c(F)cccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.

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]-6-fluoro-N-propylbenzamide?

The InChIKey is YVAPHXZZWXOCGQ-VMPREFPWSA-N. The full InChI is InChI=1S/C29H31F2N3O2/c1-3-15-32-27(35)26-19(5-4-6-24(26)31)11-13-29(36)14-12-21-16-25-20(17-28(21,29)2)18-33-34(25)23-9-7-22(30)8-10-23/h4-10,16,18,36H,3,11-15,17H2,1-2H3,(H,32,35)/t28-,29-/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]-6-fluoro-N-propylbenzamide?

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-propylbenzamide has a molecular weight of 491.58 g/mol, XLogP of 5.39, 7 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]-6-fluoro-N-propylbenzamide is sourced from PubChem (CID 24945619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).