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

C30H34FN3O3 — CID 71460131

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

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (PubChem CID 71460131) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 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-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)benzamide
• PubChem CID: 71460131
• Molecular Formula: C30H34FN3O3
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.26
• IUPAC Name: 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
• SMILES: CC(C)(CO)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
• InChI: InChI=1S/C30H34FN3O3/c1-28(2,19-35)33-27(36)25-7-5-4-6-20(25)12-14-30(37)15-13-22-16-26-21(17-29(22,30)3)18-32-34(26)24-10-8-23(31)9-11-24/h4-11,16,18,35,37H,12-15,17,19H2,1-3H3,(H,33,36)/t29-,30-/m0/s1
• InChIKey: KXFOKMDICLMBPJ-KYJUHHDHSA-N
• XLogP: 4.62
• TPSA: 87.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)benzamide (CID 71460131) is 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)benzamide is CC(C)(CO)NC(=O)c1ccccc1CC[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]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?

The InChIKey is KXFOKMDICLMBPJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-28(2,19-35)33-27(36)25-7-5-4-6-20(25)12-14-30(37)15-13-22-16-26-21(17-29(22,30)3)18-32-34(26)24-10-8-23(31)9-11-24/h4-11,16,18,35,37H,12-15,17,19H2,1-3H3,(H,33,36)/t29-,30-/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-(1-hydroxy-2-methylpropan-2-yl)benzamide?

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide has a molecular weight of 503.62 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-(1-hydroxy-2-methylpropan-2-yl)benzamide is sourced from PubChem (CID 71460131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).