(4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole

C23H25FN4O3S — CID 163987297

About (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole

(4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole (PubChem CID 163987297) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole.

Molecular Properties

• Compound Name: (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
• PubChem CID: 163987297
• Molecular Formula: C23H25FN4O3S
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.16
• IUPAC Name: (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
• SMILES: COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)c1ccn(C)n1)C2
• InChI: InChI=1S/C23H25FN4O3S/c1-27-10-9-22(26-27)32(29,30)20-8-3-17-11-21-16(12-23(17,13-20)15-31-2)14-25-28(21)19-6-4-18(24)5-7-19/h4-7,9-11,14,20H,3,8,12-13,15H2,1-2H3/t20-,23+/m0/s1
• InChIKey: TXLOCGCVQYQLAC-NZQKXSOJSA-N
• XLogP: 3.34
• TPSA: 79.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?

The IUPAC name of (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole (CID 163987297) is (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole.

What is the SMILES notation for (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?

The canonical SMILES for (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole is COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)c1ccn(C)n1)C2.

What is the InChIKey of (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?

The InChIKey is TXLOCGCVQYQLAC-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-27-10-9-22(26-27)32(29,30)20-8-3-17-11-21-16(12-23(17,13-20)15-31-2)14-25-28(21)19-6-4-18(24)5-7-19/h4-7,9-11,14,20H,3,8,12-13,15H2,1-2H3/t20-,23+/m0/s1.

What are the key properties of (4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?

(4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole has a molecular weight of 456.54 g/mol, XLogP of 3.34, 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)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole is sourced from PubChem (CID 163987297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).