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

C29H25F2N3O3S — CID 142455882

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

[(4aS,6S)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate (PubChem CID 142455882) has the molecular formula C29H25F2N3O3S and a molecular weight of 533.60 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate.

Molecular Properties

• Compound Name: [(4aS,6S)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate
• PubChem CID: 142455882
• Molecular Formula: C29H25F2N3O3S
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.16
• IUPAC Name: [(4aS,6S)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate
• SMILES: O.O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)c1ccc(F)cc1)C2
• InChI: InChI=1S/C29H23F2N3O2S.H2O/c30-21-5-9-23(10-6-21)34-27-15-20-4-11-25(37(36)24-12-7-22(31)8-13-24)17-29(20,16-19(27)18-33-34)28(35)26-3-1-2-14-32-26;/h1-3,5-10,12-15,18,25H,4,11,16-17H2;1H2/t25-,29-,37?;/m0./s1
• InChIKey: ZEQMSYUIJFQYQY-YEXZYBKPSA-N
• XLogP: 4.89
• TPSA: 96.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate (CID 142455882) is [(4aS,6S)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate.

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

The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate is O.O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)c1ccc(F)cc1)C2.

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

The InChIKey is ZEQMSYUIJFQYQY-YEXZYBKPSA-N. The full InChI is InChI=1S/C29H23F2N3O2S.H2O/c30-21-5-9-23(10-6-21)34-27-15-20-4-11-25(37(36)24-12-7-22(31)8-13-24)17-29(20,16-19(27)18-33-34)28(35)26-3-1-2-14-32-26;/h1-3,5-10,12-15,18,25H,4,11,16-17H2;1H2/t25-,29-,37?;/m0./s1.

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

[(4aS,6S)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate has a molecular weight of 533.60 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate is sourced from PubChem (CID 142455882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).