2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol

C21H20F3N3O2 — CID 171104191

IUPAC2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
SMILESCC1CC(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C[C@H](C)O1
InChIInChI=1S/C21H20F3N3O2/c1-11-8-13(9-12(2)29-11)18-20-16(4-3-7-25-20)19(27-26-18)15-6-5-14(10-17(15)28)21(22,23)24/h3-7,10-13,28H,8-9H2,1-2H3/t11-,12?,13?/m0/s1
InChIKeyVVQXBLRONSVCFB-HIFPTAJRSA-N
MW403.40 g/mol
LogP5.09
Rot. Bonds2

About 2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol

2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol (PubChem CID 171104191) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
PubChem CID171104191
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
SMILESCC1CC(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C[C@H](C)O1
InChIInChI=1S/C21H20F3N3O2/c1-11-8-13(9-12(2)29-11)18-20-16(4-3-7-25-20)19(27-26-18)15-6-5-14(10-17(15)28)21(22,23)24/h3-7,10-13,28H,8-9H2,1-2H3/t11-,12?,13?/m0/s1
InChIKeyVVQXBLRONSVCFB-HIFPTAJRSA-N
XLogP5.09
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol (CID 171104191) is 2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol is CC1CC(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C[C@H](C)O1.
What is the InChIKey of 2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The InChIKey is VVQXBLRONSVCFB-HIFPTAJRSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-11-8-13(9-12(2)29-11)18-20-16(4-3-7-25-20)19(27-26-18)15-6-5-14(10-17(15)28)21(22,23)24/h3-7,10-13,28H,8-9H2,1-2H3/t11-,12?,13?/m0/s1.
What are the key properties of 2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol has a molecular weight of 403.40 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2S)-2,6-dimethyloxan-4-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171104191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).