3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine

C20H21ClF3N3O5 — CID 171558074

IUPAC3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine
SMILESC[C@H]1O[C@H](COc2ccc(Cl)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H21ClF3N3O5/c1-10-16-18(32-19(2,3)31-16)17(30-14-6-4-5-12(25-14)20(22,23)24)11(29-10)9-28-15-8-7-13(21)26-27-15/h4-8,10-11,16-18H,9H2,1-3H3/t10-,11-,16+,17+,18+/m1/s1
InChIKeySBXLPRGGWQLWAA-BZNPMOSPSA-N
MW475.85 g/mol
LogP3.68
Rot. Bonds5

About 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine

3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine (PubChem CID 171558074) has the molecular formula C20H21ClF3N3O5 and a molecular weight of 475.85 g/mol. Its IUPAC name is 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine.

Molecular Properties

Compound Name3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine
PubChem CID171558074
Molecular FormulaC20H21ClF3N3O5
Molecular Weight475.85 g/mol
Exact Mass475.11
IUPAC Name3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine
SMILESC[C@H]1O[C@H](COc2ccc(Cl)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H21ClF3N3O5/c1-10-16-18(32-19(2,3)31-16)17(30-14-6-4-5-12(25-14)20(22,23)24)11(29-10)9-28-15-8-7-13(21)26-27-15/h4-8,10-11,16-18H,9H2,1-3H3/t10-,11-,16+,17+,18+/m1/s1
InChIKeySBXLPRGGWQLWAA-BZNPMOSPSA-N
XLogP3.68
TPSA84.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.85
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine with MolForge

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Related Compounds

3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-6-bromopyridazine
CID 171556624
3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-ethynylpyridazine
CID 171557782
3-[[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-6-bromopyridazine
CID 171558112
(2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558253
4-[[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazine
CID 171558409
(Z)-N-[1-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]ethenyl]prop-2-en-1-imine
CID 171557077

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine?
The IUPAC name of 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine (CID 171558074) is 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine.
What is the SMILES notation for 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine?
The canonical SMILES for 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine is C[C@H]1O[C@H](COc2ccc(Cl)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine?
The InChIKey is SBXLPRGGWQLWAA-BZNPMOSPSA-N. The full InChI is InChI=1S/C20H21ClF3N3O5/c1-10-16-18(32-19(2,3)31-16)17(30-14-6-4-5-12(25-14)20(22,23)24)11(29-10)9-28-15-8-7-13(21)26-27-15/h4-8,10-11,16-18H,9H2,1-3H3/t10-,11-,16+,17+,18+/m1/s1.
What are the key properties of 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine?
3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine has a molecular weight of 475.85 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy]-6-chloropyridazine is sourced from PubChem (CID 171558074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).