tert-butyl 6-[[(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]pyridazine-3-carboxylate

C25H30F3N3O7 — CID 171558684

IUPACtert-butyl 6-[[(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]pyridazine-3-carboxylate
SMILESC[C@H]1O[C@H](COc2ccc(C(=O)OC(C)(C)C)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H30F3N3O7/c1-13-19-21(37-24(5,6)36-19)20(35-17-9-7-8-16(29-17)25(26,27)28)15(34-13)12-33-18-11-10-14(30-31-18)22(32)38-23(2,3)4/h7-11,13,15,19-21H,12H2,1-6H3/t13-,15-,19+,20+,21+/m1/s1
InChIKeyDCAXZGPDZVTSFC-HLVYHMRXSA-N
MW541.52 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl 6-[[(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]pyridazine-3-carboxylate

tert-butyl 6-[[(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]pyridazine-3-carboxylate (PubChem CID 171558684) has the molecular formula C25H30F3N3O7 and a molecular weight of 541.52 g/mol. Its IUPAC name is tert-butyl 6-[[(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]pyridazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[(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]pyridazine-3-carboxylate
PubChem CID171558684
Molecular FormulaC25H30F3N3O7
Molecular Weight541.52 g/mol
Exact Mass541.20
IUPAC Nametert-butyl 6-[[(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]pyridazine-3-carboxylate
SMILESC[C@H]1O[C@H](COc2ccc(C(=O)OC(C)(C)C)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H30F3N3O7/c1-13-19-21(37-24(5,6)36-19)20(35-17-9-7-8-16(29-17)25(26,27)28)15(34-13)12-33-18-11-10-14(30-31-18)22(32)38-23(2,3)4/h7-11,13,15,19-21H,12H2,1-6H3/t13-,15-,19+,20+,21+/m1/s1
InChIKeyDCAXZGPDZVTSFC-HLVYHMRXSA-N
XLogP3.98
TPSA111.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 6-[[(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]pyridazine-3-carboxylate with MolForge

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Related Compounds

6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethynyl]pyridazine-3-carboxylic acid
CID 171556797
6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171556820
6-[3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-ynoxy]pyridazine-3-carboxylic acid
CID 171556958
tert-butyl 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxylate
CID 171557383
methyl 6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethyl]pyridazine-3-carboxylate
CID 171557405
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
methyl 6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethynyl]pyridazine-3-carboxylate
CID 171558251
6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558322
6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxamide
CID 176307043
tert-butyl 6-[[(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]pyridazine-3-carboxylate
CID 176307072
6-Methoxypyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 177015857
2-(2-Fluoropropan-2-yl)-6-(oxan-3-yloxy)pyridine;6-methoxypyridazine-3-carboxylic acid
CID 177015330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[(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]pyridazine-3-carboxylate?
The IUPAC name of tert-butyl 6-[[(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]pyridazine-3-carboxylate (CID 171558684) is tert-butyl 6-[[(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]pyridazine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[(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]pyridazine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[(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]pyridazine-3-carboxylate is C[C@H]1O[C@H](COc2ccc(C(=O)OC(C)(C)C)nn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl 6-[[(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]pyridazine-3-carboxylate?
The InChIKey is DCAXZGPDZVTSFC-HLVYHMRXSA-N. The full InChI is InChI=1S/C25H30F3N3O7/c1-13-19-21(37-24(5,6)36-19)20(35-17-9-7-8-16(29-17)25(26,27)28)15(34-13)12-33-18-11-10-14(30-31-18)22(32)38-23(2,3)4/h7-11,13,15,19-21H,12H2,1-6H3/t13-,15-,19+,20+,21+/m1/s1.
What are the key properties of tert-butyl 6-[[(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]pyridazine-3-carboxylate?
tert-butyl 6-[[(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]pyridazine-3-carboxylate has a molecular weight of 541.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[(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]pyridazine-3-carboxylate is sourced from PubChem (CID 171558684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).