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

C24H24FN3O — CID 11741053

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

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-3-ylmethanol (PubChem CID 11741053) has the molecular formula C24H24FN3O and a molecular weight of 389.47 g/mol. Its IUPAC name is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-3-ylmethanol.

Molecular Properties

• Compound Name: (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-3-ylmethanol
• PubChem CID: 11741053
• Molecular Formula: C24H24FN3O
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.19
• IUPAC Name: (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-3-ylmethanol
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccnc1
• InChI: InChI=1S/C24H24FN3O/c1-24-13-17-15-27-28(20-9-7-19(25)8-10-20)22(17)12-18(24)5-2-6-21(24)23(29)16-4-3-11-26-14-16/h3-4,7-12,14-15,21,23,29H,2,5-6,13H2,1H3/t21-,23+,24+/m1/s1
• InChIKey: WQVOKRRWPDUYKM-NHTMILBNSA-N
• XLogP: 4.89
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-3-ylmethanol (CID 11741053) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-3-ylmethanol.

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

The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-3-ylmethanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccnc1.

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

The InChIKey is WQVOKRRWPDUYKM-NHTMILBNSA-N. The full InChI is InChI=1S/C24H24FN3O/c1-24-13-17-15-27-28(20-9-7-19(25)8-10-20)22(17)12-18(24)5-2-6-21(24)23(29)16-4-3-11-26-14-16/h3-4,7-12,14-15,21,23,29H,2,5-6,13H2,1H3/t21-,23+,24+/m1/s1.

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

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-3-ylmethanol has a molecular weight of 389.47 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 11741053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).