tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate

C17H23F3N4O4 — CID 136996859

IUPACtert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1
InChIInChI=1S/C17H23F3N4O4/c1-15(2,3)28-14(26)24-6-4-5-9(8-24)12-11-13(23-22-12)21-10(25)7-16(11,27)17(18,19)20/h9,27H,4-8H2,1-3H3,(H2,21,22,23,25)/t9-,16?/m1/s1
InChIKeyDTADUQOPMXHXLO-MGFKIWBESA-N
MW404.39 g/mol
LogP2.62
Rot. Bonds1

About tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate (PubChem CID 136996859) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
PubChem CID136996859
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Nametert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1
InChIInChI=1S/C17H23F3N4O4/c1-15(2,3)28-14(26)24-6-4-5-9(8-24)12-11-13(23-22-12)21-10(25)7-16(11,27)17(18,19)20/h9,27H,4-8H2,1-3H3,(H2,21,22,23,25)/t9-,16?/m1/s1
InChIKeyDTADUQOPMXHXLO-MGFKIWBESA-N
XLogP2.62
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate (CID 136996859) is tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The InChIKey is DTADUQOPMXHXLO-MGFKIWBESA-N. The full InChI is InChI=1S/C17H23F3N4O4/c1-15(2,3)28-14(26)24-6-4-5-9(8-24)12-11-13(23-22-12)21-10(25)7-16(11,27)17(18,19)20/h9,27H,4-8H2,1-3H3,(H2,21,22,23,25)/t9-,16?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 2.62, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 136996859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).