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

C30H33F3N4O4 — CID 137082626

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

tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate (PubChem CID 137082626) has the molecular formula C30H33F3N4O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate
• PubChem CID: 137082626
• Molecular Formula: C30H33F3N4O4
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.25
• IUPAC Name: tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nn(C(c3ccccc3)c3ccccc3)c3c2[C@H](C(F)(F)F)[C@@H](O)C(=O)N3)CC1
• InChI: InChI=1S/C30H33F3N4O4/c1-29(2,3)41-28(40)36-16-14-18(15-17-36)23-21-22(30(31,32)33)25(38)27(39)34-26(21)37(35-23)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,22,24-25,38H,14-17H2,1-3H3,(H,34,39)/t22-,25+/m0/s1
• InChIKey: QTVJAMZMXDUINF-WIOPSUGQSA-N
• XLogP: 5.59
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate (CID 137082626) is tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nn(C(c3ccccc3)c3ccccc3)c3c2[C@H](C(F)(F)F)[C@@H](O)C(=O)N3)CC1.

What is the InChIKey of tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate?

The InChIKey is QTVJAMZMXDUINF-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H33F3N4O4/c1-29(2,3)41-28(40)36-16-14-18(15-17-36)23-21-22(30(31,32)33)25(38)27(39)34-26(21)37(35-23)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,22,24-25,38H,14-17H2,1-3H3,(H,34,39)/t22-,25+/m0/s1.

What are the key properties of tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate has a molecular weight of 570.61 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137082626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).