[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol

C29H27FN2OS — CID 58980213

About [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol

[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol (PubChem CID 58980213) has the molecular formula C29H27FN2OS and a molecular weight of 470.61 g/mol. Its IUPAC name is [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol.

Molecular Properties

• Compound Name: [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol
• PubChem CID: 58980213
• Molecular Formula: C29H27FN2OS
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.18
• IUPAC Name: [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)(c1ccccc1)c1ccsc1
• InChI: InChI=1S/C29H27FN2OS/c1-28-17-20-18-31-32(25-12-10-24(30)11-13-25)26(20)16-22(28)8-5-9-27(28)29(33,23-14-15-34-19-23)21-6-3-2-4-7-21/h2-4,6-7,10-16,18-19,27,33H,5,8-9,17H2,1H3/t27-,28-,29?/m0/s1
• InChIKey: PFYROZVSJNVYNY-ASYYUYISSA-N
• XLogP: 6.75
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol?

The IUPAC name of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol (CID 58980213) is [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol.

What is the SMILES notation for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol?

The canonical SMILES for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)(c1ccccc1)c1ccsc1.

What is the InChIKey of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol?

The InChIKey is PFYROZVSJNVYNY-ASYYUYISSA-N. The full InChI is InChI=1S/C29H27FN2OS/c1-28-17-20-18-31-32(25-12-10-24(30)11-13-25)26(20)16-22(28)8-5-9-27(28)29(33,23-14-15-34-19-23)21-6-3-2-4-7-21/h2-4,6-7,10-16,18-19,27,33H,5,8-9,17H2,1H3/t27-,28-,29?/m0/s1.

What are the key properties of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol?

[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol has a molecular weight of 470.61 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol is sourced from PubChem (CID 58980213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).