tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate

C23H34F3N5O5 — CID 171400046

IUPACtert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(CC(NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)C2)C1
InChIInChI=1S/C23H34F3N5O5/c1-21(2,3)36-20(34)29-13-6-22(7-13)4-12(5-22)28-8-15-19(33)18(32)14(11-35-15)30-17-10-27-9-16(31-17)23(24,25)26/h9-10,12-15,18-19,28,32-33H,4-8,11H2,1-3H3,(H,29,34)(H,30,31)/t12?,13?,14-,15+,18+,19-,22?/m0/s1
InChIKeyMYIDPBHYGIZRQA-WTYVMJCVSA-N
MW517.55 g/mol
LogP1.82
Rot. Bonds6

About tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate

tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate (PubChem CID 171400046) has the molecular formula C23H34F3N5O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate
PubChem CID171400046
Molecular FormulaC23H34F3N5O5
Molecular Weight517.55 g/mol
Exact Mass517.25
IUPAC Nametert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(CC(NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)C2)C1
InChIInChI=1S/C23H34F3N5O5/c1-21(2,3)36-20(34)29-13-6-22(7-13)4-12(5-22)28-8-15-19(33)18(32)14(11-35-15)30-17-10-27-9-16(31-17)23(24,25)26/h9-10,12-15,18-19,28,32-33H,4-8,11H2,1-3H3,(H,29,34)(H,30,31)/t12?,13?,14-,15+,18+,19-,22?/m0/s1
InChIKeyMYIDPBHYGIZRQA-WTYVMJCVSA-N
XLogP1.82
TPSA137.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate (CID 171400046) is tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate is CC(C)(C)OC(=O)NC1CC2(CC(NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)C2)C1.
What is the InChIKey of tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate?
The InChIKey is MYIDPBHYGIZRQA-WTYVMJCVSA-N. The full InChI is InChI=1S/C23H34F3N5O5/c1-21(2,3)36-20(34)29-13-6-22(7-13)4-12(5-22)28-8-15-19(33)18(32)14(11-35-15)30-17-10-27-9-16(31-17)23(24,25)26/h9-10,12-15,18-19,28,32-33H,4-8,11H2,1-3H3,(H,29,34)(H,30,31)/t12?,13?,14-,15+,18+,19-,22?/m0/s1.
What are the key properties of tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate?
tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate has a molecular weight of 517.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]spiro[3.3]heptan-2-yl]carbamate is sourced from PubChem (CID 171400046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).