[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone

C26H25FN6O3S — CID 163690499

IUPAC[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
SMILESCn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(nnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1
InChIInChI=1S/C26H25FN6O3S/c1-32-13-11-24(30-32)37(35,36)20-10-5-17-14-23-22(29-31-33(23)19-8-6-18(27)7-9-19)16-26(17,15-20)25(34)21-4-2-3-12-28-21/h2-4,6-9,11-13,17,20H,5,10,14-16H2,1H3/t17?,20-,26+/m0/s1
InChIKeyGPKMJIDCPSBSDE-HWBHHSTISA-N
MW520.59 g/mol
LogP3.15
Rot. Bonds5

About [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone

[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 163690499) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
PubChem CID163690499
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC Name[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
SMILESCn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(nnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1
InChIInChI=1S/C26H25FN6O3S/c1-32-13-11-24(30-32)37(35,36)20-10-5-17-14-23-22(29-31-33(23)19-8-6-18(27)7-9-19)16-26(17,15-20)25(34)21-4-2-3-12-28-21/h2-4,6-9,11-13,17,20H,5,10,14-16H2,1H3/t17?,20-,26+/m0/s1
InChIKeyGPKMJIDCPSBSDE-HWBHHSTISA-N
XLogP3.15
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone (CID 163690499) is [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone is Cn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(nnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1.
What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?
The InChIKey is GPKMJIDCPSBSDE-HWBHHSTISA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-32-13-11-24(30-32)37(35,36)20-10-5-17-14-23-22(29-31-33(23)19-8-6-18(27)7-9-19)16-26(17,15-20)25(34)21-4-2-3-12-28-21/h2-4,6-9,11-13,17,20H,5,10,14-16H2,1H3/t17?,20-,26+/m0/s1.
What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone?
[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 520.59 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 163690499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).