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

C19H19BrF3N3O5 — CID 171556624

IUPAC3-[[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(Br)nn1
InChIInChI=1S/C19H19BrF3N3O5/c1-18(2)30-16-10(8-28-15-7-6-13(20)25-26-15)27-9-11(17(16)31-18)29-14-5-3-4-12(24-14)19(21,22)23/h3-7,10-11,16-17H,8-9H2,1-2H3/t10-,11+,16+,17-/m1/s1
InChIKeyFHHSQZMNUGRJAS-VGGPVPOVSA-N
MW506.28 g/mol
LogP3.40
Rot. Bonds5

About 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

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 (PubChem CID 171556624) has the molecular formula C19H19BrF3N3O5 and a molecular weight of 506.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID171556624
Molecular FormulaC19H19BrF3N3O5
Molecular Weight506.28 g/mol
Exact Mass505.05
IUPAC Name3-[[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(Br)nn1
InChIInChI=1S/C19H19BrF3N3O5/c1-18(2)30-16-10(8-28-15-7-6-13(20)25-26-15)27-9-11(17(16)31-18)29-14-5-3-4-12(24-14)19(21,22)23/h3-7,10-11,16-17H,8-9H2,1-2H3/t10-,11+,16+,17-/m1/s1
InChIKeyFHHSQZMNUGRJAS-VGGPVPOVSA-N
XLogP3.40
TPSA84.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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,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
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
2-[(6-Bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(Br)nn1.
What is the InChIKey of 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?
The InChIKey is FHHSQZMNUGRJAS-VGGPVPOVSA-N. The full InChI is InChI=1S/C19H19BrF3N3O5/c1-18(2)30-16-10(8-28-15-7-6-13(20)25-26-15)27-9-11(17(16)31-18)29-14-5-3-4-12(24-14)19(21,22)23/h3-7,10-11,16-17H,8-9H2,1-2H3/t10-,11+,16+,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171556624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).