2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide

C31H36FN3O — CID 91611206

About 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide

2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide (PubChem CID 91611206) has the molecular formula C31H36FN3O and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
• PubChem CID: 91611206
• Molecular Formula: C31H36FN3O
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.28
• IUPAC Name: 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
• SMILES: CCC(CC)C(=O)NC(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C)c1ccccc1
• InChI: InChI=1S/C31H36FN3O/c1-4-21(5-2)30(36)34-28(22-9-7-6-8-10-22)17-24-11-12-25-18-29-23(19-31(24,25)3)20-33-35(29)27-15-13-26(32)14-16-27/h6-10,13-16,18,20-21,24,28H,4-5,11-12,17,19H2,1-3H3,(H,34,36)
• InChIKey: YBFZBXPQMLYLDO-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide?

The IUPAC name of 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide (CID 91611206) is 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide.

What is the SMILES notation for 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide?

The canonical SMILES for 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide is CCC(CC)C(=O)NC(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C)c1ccccc1.

What is the InChIKey of 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide?

The InChIKey is YBFZBXPQMLYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O/c1-4-21(5-2)30(36)34-28(22-9-7-6-8-10-22)17-24-11-12-25-18-29-23(19-31(24,25)3)20-33-35(29)27-15-13-26(32)14-16-27/h6-10,13-16,18,20-21,24,28H,4-5,11-12,17,19H2,1-3H3,(H,34,36).

What are the key properties of 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide?

2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide has a molecular weight of 485.65 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide is sourced from PubChem (CID 91611206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).