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

C20H22BrF2N3O5 — CID 171558112

About 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

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 (PubChem CID 171558112) has the molecular formula C20H22BrF2N3O5 and a molecular weight of 502.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171558112
• Molecular Formula: C20H22BrF2N3O5
• Molecular Weight: 502.31 g/mol
• Exact Mass: 501.07
• IUPAC Name: 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
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(C)(F)F)n1)CO[C@@H]2COc1ccc(Br)nn1
• InChI: InChI=1S/C20H22BrF2N3O5/c1-19(2)30-17-11(9-28-16-8-7-14(21)25-26-16)27-10-12(18(17)31-19)29-15-6-4-5-13(24-15)20(3,22)23/h4-8,11-12,17-18H,9-10H2,1-3H3/t11-,12+,17+,18-/m1/s1
• InChIKey: JYIPCQKXAGFTCH-ZXYKHMISSA-N
• XLogP: 3.49
• TPSA: 84.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.31
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cccc(C(C)(F)F)n1)CO[C@@H]2COc1ccc(Br)nn1.

What is the InChIKey of 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?

The InChIKey is JYIPCQKXAGFTCH-ZXYKHMISSA-N. The full InChI is InChI=1S/C20H22BrF2N3O5/c1-19(2)30-17-11(9-28-16-8-7-14(21)25-26-16)27-10-12(18(17)31-19)29-15-6-4-5-13(24-15)20(3,22)23/h4-8,11-12,17-18H,9-10H2,1-3H3/t11-,12+,17+,18-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 502.31 g/mol, XLogP of 3.49, 6 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)-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 is sourced from PubChem (CID 171558112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).