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

C18H25F3N4O4 — CID 136951695

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

tert-butyl (3R)-3-[[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 136951695) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 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]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 136951695
• Molecular Formula: C18H25F3N4O4
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.18
• IUPAC Name: tert-butyl (3R)-3-[[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Cc2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1
• InChI: InChI=1S/C18H25F3N4O4/c1-16(2,3)29-15(27)25-6-4-5-10(9-25)7-11-13-14(24-23-11)22-12(26)8-17(13,28)18(19,20)21/h10,28H,4-9H2,1-3H3,(H2,22,23,24,26)/t10-,17?/m1/s1
• InChIKey: JIHXYDZFEBPCOJ-YQDUUYOCSA-N
• XLogP: 2.69
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]methyl]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]methyl]piperidine-1-carboxylate (CID 136951695) is tert-butyl (3R)-3-[[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]methyl]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]methyl]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]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Cc2[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]methyl]piperidine-1-carboxylate?

The InChIKey is JIHXYDZFEBPCOJ-YQDUUYOCSA-N. The full InChI is InChI=1S/C18H25F3N4O4/c1-16(2,3)29-15(27)25-6-4-5-10(9-25)7-11-13-14(24-23-11)22-12(26)8-17(13,28)18(19,20)21/h10,28H,4-9H2,1-3H3,(H2,22,23,24,26)/t10-,17?/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]methyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 418.42 g/mol, XLogP of 2.69, 2 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]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 136951695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).