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

C30H31F2N3O2 — CID 24964075

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-(1-methylcyclopropyl)benzamide

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(1-methylcyclopropyl)benzamide (PubChem CID 24964075) has the molecular formula C30H31F2N3O2 and a molecular weight of 503.59 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-(1-methylcyclopropyl)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]-6-fluoro-N-(1-methylcyclopropyl)benzamide
• PubChem CID: 24964075
• Molecular Formula: C30H31F2N3O2
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.24
• 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-(1-methylcyclopropyl)benzamide
• SMILES: CC1(NC(=O)c2c(F)cccc2CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)CC1
• InChI: InChI=1S/C30H31F2N3O2/c1-28(14-15-28)34-27(36)26-19(4-3-5-24(26)32)10-12-30(37)13-11-21-16-25-20(17-29(21,30)2)18-33-35(25)23-8-6-22(31)7-9-23/h3-9,16,18,37H,10-15,17H2,1-2H3,(H,34,36)/t29-,30-/m0/s1
• InChIKey: CDBSIQRVNUKFJK-KYJUHHDHSA-N
• XLogP: 5.54
• 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	503.59
LogP ≤ 5	5.54
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-(1-methylcyclopropyl)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]-6-fluoro-N-(1-methylcyclopropyl)benzamide (CID 24964075) 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-(1-methylcyclopropyl)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]-6-fluoro-N-(1-methylcyclopropyl)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]-6-fluoro-N-(1-methylcyclopropyl)benzamide is CC1(NC(=O)c2c(F)cccc2CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)CC1.

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-(1-methylcyclopropyl)benzamide?

The InChIKey is CDBSIQRVNUKFJK-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H31F2N3O2/c1-28(14-15-28)34-27(36)26-19(4-3-5-24(26)32)10-12-30(37)13-11-21-16-25-20(17-29(21,30)2)18-33-35(25)23-8-6-22(31)7-9-23/h3-9,16,18,37H,10-15,17H2,1-2H3,(H,34,36)/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]-6-fluoro-N-(1-methylcyclopropyl)benzamide?

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluoro-N-(1-methylcyclopropyl)benzamide has a molecular weight of 503.59 g/mol, XLogP of 5.54, 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]-6-fluoro-N-(1-methylcyclopropyl)benzamide is sourced from PubChem (CID 24964075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).