[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate

C28H25FN4O3S — CID 142455696

About [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate

[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate (PubChem CID 142455696) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-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-pyridin-3-ylsulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate
• PubChem CID: 142455696
• Molecular Formula: C28H25FN4O3S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.16
• IUPAC Name: [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-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)c1cccnc1)C2
• InChI: InChI=1S/C28H23FN4O2S.H2O/c29-21-7-9-22(10-8-21)33-26-14-20-6-11-23(36(35)24-4-3-12-30-18-24)16-28(20,15-19(26)17-32-33)27(34)25-5-1-2-13-31-25;/h1-5,7-10,12-14,17-18,23H,6,11,15-16H2;1H2/t23-,28-,36?;/m0./s1
• InChIKey: JXYKCDROZJTLDT-AKCXIWQZSA-N
• XLogP: 4.15
• TPSA: 109.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-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-pyridin-3-ylsulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate (CID 142455696) is [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-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-pyridin-3-ylsulfinyl-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-pyridin-3-ylsulfinyl-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)c1cccnc1)C2.

What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate?

The InChIKey is JXYKCDROZJTLDT-AKCXIWQZSA-N. The full InChI is InChI=1S/C28H23FN4O2S.H2O/c29-21-7-9-22(10-8-21)33-26-14-20-6-11-23(36(35)24-4-3-12-30-18-24)16-28(20,15-19(26)17-32-33)27(34)25-5-1-2-13-31-25;/h1-5,7-10,12-14,17-18,23H,6,11,15-16H2;1H2/t23-,28-,36?;/m0./s1.

What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate?

[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate has a molecular weight of 516.60 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-3-ylsulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate is sourced from PubChem (CID 142455696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).