tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C28H35F3N6O5 — CID 146011812

IUPACtert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@](CC#N)(N2NC(Nc3ccc4c(c3)CN(CC(F)(F)F)C4=O)C3C(=O)NCCC32)CO1
InChIInChI=1S/C28H35F3N6O5/c1-26(2,3)42-25(40)20-6-8-27(9-10-32,15-41-20)37-19-7-11-33-23(38)21(19)22(35-37)34-17-4-5-18-16(12-17)13-36(24(18)39)14-28(29,30)31/h4-5,12,19-22,34-35H,6-9,11,13-15H2,1-3H3,(H,33,38)/t19?,20-,21?,22?,27-/m0/s1
InChIKeyWJRVBMPTFBCEFG-ODDMPZENSA-N
MW592.62 g/mol
LogP2.44
Rot. Bonds6

About tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 146011812) has the molecular formula C28H35F3N6O5 and a molecular weight of 592.62 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
PubChem CID146011812
Molecular FormulaC28H35F3N6O5
Molecular Weight592.62 g/mol
Exact Mass592.26
IUPAC Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@](CC#N)(N2NC(Nc3ccc4c(c3)CN(CC(F)(F)F)C4=O)C3C(=O)NCCC32)CO1
InChIInChI=1S/C28H35F3N6O5/c1-26(2,3)42-25(40)20-6-8-27(9-10-32,15-41-20)37-19-7-11-33-23(38)21(19)22(35-37)34-17-4-5-18-16(12-17)13-36(24(18)39)14-28(29,30)31/h4-5,12,19-22,34-35H,6-9,11,13-15H2,1-3H3,(H,33,38)/t19?,20-,21?,22?,27-/m0/s1
InChIKeyWJRVBMPTFBCEFG-ODDMPZENSA-N
XLogP2.44
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 146011812) is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@@](CC#N)(N2NC(Nc3ccc4c(c3)CN(CC(F)(F)F)C4=O)C3C(=O)NCCC32)CO1.
What is the InChIKey of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The InChIKey is WJRVBMPTFBCEFG-ODDMPZENSA-N. The full InChI is InChI=1S/C28H35F3N6O5/c1-26(2,3)42-25(40)20-6-8-27(9-10-32,15-41-20)37-19-7-11-33-23(38)21(19)22(35-37)34-17-4-5-18-16(12-17)13-36(24(18)39)14-28(29,30)31/h4-5,12,19-22,34-35H,6-9,11,13-15H2,1-3H3,(H,33,38)/t19?,20-,21?,22?,27-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 592.62 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 146011812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).