[(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol

C24H27FN4O3S — CID 135358733

About [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol

[(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol (PubChem CID 135358733) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol.

Molecular Properties

• Compound Name: [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol
• PubChem CID: 135358733
• Molecular Formula: C24H27FN4O3S
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.18
• IUPAC Name: [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol
• SMILES: C[C@@H]([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO)C1)S(=O)(=O)c1cnn(C)c1
• InChI: InChI=1S/C24H27FN4O3S/c1-16(33(31,32)22-13-26-28(2)14-22)17-3-4-19-9-23-18(11-24(19,10-17)15-30)12-27-29(23)21-7-5-20(25)6-8-21/h5-9,12-14,16-17,30H,3-4,10-11,15H2,1-2H3/t16-,17-,24-/m0/s1
• InChIKey: YJTDJACVRHWLOX-UAVUOLJFSA-N
• XLogP: 3.33
• TPSA: 90.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol?

The IUPAC name of [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol (CID 135358733) is [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol.

What is the SMILES notation for [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol?

The canonical SMILES for [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol is C[C@@H]([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO)C1)S(=O)(=O)c1cnn(C)c1.

What is the InChIKey of [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol?

The InChIKey is YJTDJACVRHWLOX-UAVUOLJFSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-16(33(31,32)22-13-26-28(2)14-22)17-3-4-19-9-23-18(11-24(19,10-17)15-30)12-27-29(23)21-7-5-20(25)6-8-21/h5-9,12-14,16-17,30H,3-4,10-11,15H2,1-2H3/t16-,17-,24-/m0/s1.

What are the key properties of [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol?

[(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol has a molecular weight of 470.57 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol is sourced from PubChem (CID 135358733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).