[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone

C28H28FN3O4S — CID 142455652

About [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone

[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 142455652) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 142455652
• Molecular Formula: C28H28FN3O4S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.18
• IUPAC Name: [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
• SMILES: O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)C1CCOCC1)C2
• InChI: InChI=1S/C28H28FN3O4S/c29-21-5-7-22(8-6-21)32-26-15-20-4-9-24(37(34,35)23-10-13-36-14-11-23)17-28(20,16-19(26)18-31-32)27(33)25-3-1-2-12-30-25/h1-3,5-8,12,15,18,23-24H,4,9-11,13-14,16-17H2/t24-,28-/m0/s1
• InChIKey: ZHISPGJHBBKEOV-CUBQBAPOSA-N
• XLogP: 4.36
• TPSA: 91.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?

The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone (CID 142455652) is [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone.

What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)C1CCOCC1)C2.

What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?

The InChIKey is ZHISPGJHBBKEOV-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c29-21-5-7-22(8-6-21)32-26-15-20-4-9-24(37(34,35)23-10-13-36-14-11-23)17-28(20,16-19(26)18-31-32)27(33)25-3-1-2-12-30-25/h1-3,5-8,12,15,18,23-24H,4,9-11,13-14,16-17H2/t24-,28-/m0/s1.

What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?

[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 521.61 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 142455652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).