tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate

C26H33F3N4O7 — CID 171557371

IUPACtert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)C1
InChIInChI=1S/C26H33F3N4O7/c1-25(2,3)40-24(36)33-10-9-15(12-33)11-16-7-8-21(32-31-16)38-13-17-22(34)23(35)18(14-37-17)39-20-6-4-5-19(30-20)26(27,28)29/h4-8,15,17-18,22-23,34-35H,9-14H2,1-3H3/t15?,17-,18+,22+,23-/m1/s1
InChIKeyABSKNOPBUINSAW-UCTOHRNPSA-N
MW570.57 g/mol
LogP2.64
Rot. Bonds7

About tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 171557371) has the molecular formula C26H33F3N4O7 and a molecular weight of 570.57 g/mol. Its IUPAC name is tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID171557371
Molecular FormulaC26H33F3N4O7
Molecular Weight570.57 g/mol
Exact Mass570.23
IUPAC Nametert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)C1
InChIInChI=1S/C26H33F3N4O7/c1-25(2,3)40-24(36)33-10-9-15(12-33)11-16-7-8-21(32-31-16)38-13-17-22(34)23(35)18(14-37-17)39-20-6-4-5-19(30-20)26(27,28)29/h4-8,15,17-18,22-23,34-35H,9-14H2,1-3H3/t15?,17-,18+,22+,23-/m1/s1
InChIKeyABSKNOPBUINSAW-UCTOHRNPSA-N
XLogP2.64
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[4-(2-methylpyrazol-3-yl)pyridin-2-yl]oxypiperidine-1-carboxylate
CID 126502829
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]oxypiperidine-1-carboxylate
CID 126502830
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 4-[[6-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 155092066
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 4-[[4-(2-methylpyrazol-3-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 155092079
(2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557042
tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]azetidine-1-carboxylate
CID 171557232
tert-butyl 4-[4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate
CID 171558016
(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
tert-butyl 4-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]piperidine-1-carboxylate
CID 171558415
tert-butyl 2-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 171558529
tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 177015666
3-Methoxypyridazine;2-propan-2-yloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 178008329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate (CID 171557371) is tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)C1.
What is the InChIKey of tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ABSKNOPBUINSAW-UCTOHRNPSA-N. The full InChI is InChI=1S/C26H33F3N4O7/c1-25(2,3)40-24(36)33-10-9-15(12-33)11-16-7-8-21(32-31-16)38-13-17-22(34)23(35)18(14-37-17)39-20-6-4-5-19(30-20)26(27,28)29/h4-8,15,17-18,22-23,34-35H,9-14H2,1-3H3/t15?,17-,18+,22+,23-/m1/s1.
What are the key properties of tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 570.57 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171557371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).