3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine

C52H38F8N6O6S2 — CID 160542946

IUPAC3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine
SMILESO=S(=O)(Cc1cccnn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1cccnn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIInChI=1S/2C26H19F4N3O3S/c2*27-25-8-3-16(14-31-25)23-12-17(26(28,29)30)4-6-20(23)21-9-11-36-24-13-19(5-7-22(21)24)37(34,35)15-18-2-1-10-32-33-18/h2*1-8,10,12-14,21H,9,11,15H2/t2*21-/m10/s1
InChIKeyQXAOCPGAHGFSBE-FUAXNEBDSA-N
MW1059.03 g/mol
LogP11.17
Rot. Bonds10

About 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine

3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine (PubChem CID 160542946) has the molecular formula C52H38F8N6O6S2 and a molecular weight of 1059.03 g/mol. Its IUPAC name is 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine.

Molecular Properties

Compound Name3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine
PubChem CID160542946
Molecular FormulaC52H38F8N6O6S2
Molecular Weight1059.03 g/mol
Exact Mass1058.22
IUPAC Name3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine
SMILESO=S(=O)(Cc1cccnn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1cccnn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIInChI=1S/2C26H19F4N3O3S/c2*27-25-8-3-16(14-31-25)23-12-17(26(28,29)30)4-6-20(23)21-9-11-36-24-13-19(5-7-22(21)24)37(34,35)15-18-2-1-10-32-33-18/h2*1-8,10,12-14,21H,9,11,15H2/t2*21-/m10/s1
InChIKeyQXAOCPGAHGFSBE-FUAXNEBDSA-N
XLogP11.17
TPSA164.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.03
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine?
The IUPAC name of 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine (CID 160542946) is 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine.
What is the SMILES notation for 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine?
The canonical SMILES for 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine is O=S(=O)(Cc1cccnn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1cccnn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.
What is the InChIKey of 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine?
The InChIKey is QXAOCPGAHGFSBE-FUAXNEBDSA-N. The full InChI is InChI=1S/2C26H19F4N3O3S/c2*27-25-8-3-16(14-31-25)23-12-17(26(28,29)30)4-6-20(23)21-9-11-36-24-13-19(5-7-22(21)24)37(34,35)15-18-2-1-10-32-33-18/h2*1-8,10,12-14,21H,9,11,15H2/t2*21-/m10/s1.
What are the key properties of 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine?
3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine has a molecular weight of 1059.03 g/mol, XLogP of 11.17, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine is sourced from PubChem (CID 160542946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).