(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole

C25H19F8N3O2S — CID 122679277

IUPAC(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
SMILESO=S(=O)(c1ccc(F)cc1)[C@@]12CCN(c3ccnnc3)[C@@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C25H19F8N3O2S/c26-17-3-5-19(6-4-17)39(37,38)22-10-12-36(18-9-11-34-35-14-18)21(22)8-1-15-13-16(2-7-20(15)22)23(27,24(28,29)30)25(31,32)33/h2-7,9,11,13-14,21H,1,8,10,12H2/t21-,22-/m1/s1
InChIKeyRIYFFVQPAHUUTF-FGZHOGPDSA-N
MW577.50 g/mol
LogP5.80
Rot. Bonds4

About (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole

(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole (PubChem CID 122679277) has the molecular formula C25H19F8N3O2S and a molecular weight of 577.50 g/mol. Its IUPAC name is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

Molecular Properties

Compound Name(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
PubChem CID122679277
Molecular FormulaC25H19F8N3O2S
Molecular Weight577.50 g/mol
Exact Mass577.11
IUPAC Name(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
SMILESO=S(=O)(c1ccc(F)cc1)[C@@]12CCN(c3ccnnc3)[C@@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C25H19F8N3O2S/c26-17-3-5-19(6-4-17)39(37,38)22-10-12-36(18-9-11-34-35-14-18)21(22)8-1-15-13-16(2-7-20(15)22)23(27,24(28,29)30)25(31,32)33/h2-7,9,11,13-14,21H,1,8,10,12H2/t21-,22-/m1/s1
InChIKeyRIYFFVQPAHUUTF-FGZHOGPDSA-N
XLogP5.80
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The IUPAC name of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole (CID 122679277) is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole.
What is the SMILES notation for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The canonical SMILES for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole is O=S(=O)(c1ccc(F)cc1)[C@@]12CCN(c3ccnnc3)[C@@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12.
What is the InChIKey of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The InChIKey is RIYFFVQPAHUUTF-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H19F8N3O2S/c26-17-3-5-19(6-4-17)39(37,38)22-10-12-36(18-9-11-34-35-14-18)21(22)8-1-15-13-16(2-7-20(15)22)23(27,24(28,29)30)25(31,32)33/h2-7,9,11,13-14,21H,1,8,10,12H2/t21-,22-/m1/s1.
What are the key properties of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole has a molecular weight of 577.50 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridazin-4-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 122679277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).