(2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol

C21H22F3N3O3 — CID 171104196

IUPAC(2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol
SMILESC[C@@H]1CC(O)C[C@H](C)O1.Oc1cc(C(F)(F)F)ccc1-c1nncc2ncccc12
InChIInChI=1S/C14H8F3N3O.C7H14O2/c15-14(16,17)8-3-4-10(12(21)6-8)13-9-2-1-5-18-11(9)7-19-20-13;1-5-3-7(8)4-6(2)9-5/h1-7,21H;5-8H,3-4H2,1-2H3/t;5-,6+,7?
InChIKeyXDTMUSBJKOZZQD-HQZOWUPOSA-N
MW421.42 g/mol
LogP4.35
Rot. Bonds1

About (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol

(2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol (PubChem CID 171104196) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol
PubChem CID171104196
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name(2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol
SMILESC[C@@H]1CC(O)C[C@H](C)O1.Oc1cc(C(F)(F)F)ccc1-c1nncc2ncccc12
InChIInChI=1S/C14H8F3N3O.C7H14O2/c15-14(16,17)8-3-4-10(12(21)6-8)13-9-2-1-5-18-11(9)7-19-20-13;1-5-3-7(8)4-6(2)9-5/h1-7,21H;5-8H,3-4H2,1-2H3/t;5-,6+,7?
InChIKeyXDTMUSBJKOZZQD-HQZOWUPOSA-N
XLogP4.35
TPSA88.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol 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 (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol?
The IUPAC name of (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol (CID 171104196) is (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol.
What is the SMILES notation for (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol?
The canonical SMILES for (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol is C[C@@H]1CC(O)C[C@H](C)O1.Oc1cc(C(F)(F)F)ccc1-c1nncc2ncccc12.
What is the InChIKey of (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol?
The InChIKey is XDTMUSBJKOZZQD-HQZOWUPOSA-N. The full InChI is InChI=1S/C14H8F3N3O.C7H14O2/c15-14(16,17)8-3-4-10(12(21)6-8)13-9-2-1-5-18-11(9)7-19-20-13;1-5-3-7(8)4-6(2)9-5/h1-7,21H;5-8H,3-4H2,1-2H3/t;5-,6+,7?.
What are the key properties of (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol?
(2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol has a molecular weight of 421.42 g/mol, XLogP of 4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyloxan-4-ol;2-pyrido[2,3-d]pyridazin-5-yl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171104196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).