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

C27H35F3N4O7 — CID 171558415

IUPACtert-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
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)CC1
InChIInChI=1S/C27H35F3N4O7/c1-26(2,3)41-25(37)34-11-9-16(10-12-34)13-17-7-8-22(33-32-17)39-14-18-23(35)24(36)19(15-38-18)40-21-6-4-5-20(31-21)27(28,29)30/h4-8,16,18-19,23-24,35-36H,9-15H2,1-3H3/t18-,19+,23+,24-/m1/s1
InChIKeyZHMZBFZKPNKLAO-RJADORODSA-N
MW584.59 g/mol
LogP3.03
Rot. Bonds7

About 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

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 (PubChem CID 171558415) has the molecular formula C27H35F3N4O7 and a molecular weight of 584.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171558415
Molecular FormulaC27H35F3N4O7
Molecular Weight584.59 g/mol
Exact Mass584.25
IUPAC Nametert-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
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)CC1
InChIInChI=1S/C27H35F3N4O7/c1-26(2,3)41-25(37)34-11-9-16(10-12-34)13-17-7-8-22(33-32-17)39-14-18-23(35)24(36)19(15-38-18)40-21-6-4-5-20(31-21)27(28,29)30/h4-8,16,18-19,23-24,35-36H,9-15H2,1-3H3/t18-,19+,23+,24-/m1/s1
InChIKeyZHMZBFZKPNKLAO-RJADORODSA-N
XLogP3.03
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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 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
(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-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate
CID 176654113
3-Methoxypyridazine;2-propan-2-yloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 178008329
(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 178008423
Tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
CID 176654117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)CC1.
What is the InChIKey of 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?
The InChIKey is ZHMZBFZKPNKLAO-RJADORODSA-N. The full InChI is InChI=1S/C27H35F3N4O7/c1-26(2,3)41-25(37)34-11-9-16(10-12-34)13-17-7-8-22(33-32-17)39-14-18-23(35)24(36)19(15-38-18)40-21-6-4-5-20(31-21)27(28,29)30/h4-8,16,18-19,23-24,35-36H,9-15H2,1-3H3/t18-,19+,23+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 584.59 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171558415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).