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

C25H22FN7O3S — CID 163604876

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

[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 163604876) has the molecular formula C25H22FN7O3S and a molecular weight of 519.56 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 163604876
• Molecular Formula: C25H22FN7O3S
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.15
• IUPAC Name: [(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
• SMILES: Cn1ncc(S(=O)(=O)[C@H]2CCC3=Cc4c(nnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1
• InChI: InChI=1S/C25H22FN7O3S/c1-32-28-15-23(30-32)37(35,36)19-10-5-16-12-22-21(29-31-33(22)18-8-6-17(26)7-9-18)14-25(16,13-19)24(34)20-4-2-3-11-27-20/h2-4,6-9,11-12,15,19H,5,10,13-14H2,1H3/t19-,25+/m0/s1
• InChIKey: KJTLWYMJMWPEHS-UQBPGWFLSA-N
• XLogP: 2.77
• TPSA: 125.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone (CID 163604876) is [(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone.

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

The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone is Cn1ncc(S(=O)(=O)[C@H]2CCC3=Cc4c(nnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1.

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

The InChIKey is KJTLWYMJMWPEHS-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H22FN7O3S/c1-32-28-15-23(30-32)37(35,36)19-10-5-16-12-22-21(29-31-33(22)18-8-6-17(26)7-9-18)14-25(16,13-19)24(34)20-4-2-3-11-27-20/h2-4,6-9,11-12,15,19H,5,10,13-14H2,1H3/t19-,25+/m0/s1.

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

[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 519.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 163604876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).