benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

C39H36F3N5O4 — CID 137249422

About benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 137249422) has the molecular formula C39H36F3N5O4 and a molecular weight of 695.74 g/mol. Its IUPAC name is benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
• PubChem CID: 137249422
• Molecular Formula: C39H36F3N5O4
• Molecular Weight: 695.74 g/mol
• Exact Mass: 695.27
• IUPAC Name: benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
• SMILES: C[C@H]1c2c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2NC(=O)[C@H]1O
• InChI: InChI=1S/C39H36F3N5O4/c1-24-32-33(45-47(36(32)44-37(49)35(24)48)34(27-13-7-3-8-14-27)28-15-9-4-10-16-28)26-17-19-46(20-18-26)31-21-29(30(22-43-31)39(40,41)42)38(50)51-23-25-11-5-2-6-12-25/h2-16,21-22,24,26,34-35,48H,17-20,23H2,1H3,(H,44,49)/t24-,35-/m0/s1
• InChIKey: VLDGSXLNKLCQCZ-AOXBRHMESA-N
• XLogP: 7.09
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.74
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?

The IUPAC name of benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (CID 137249422) is benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate.

What is the SMILES notation for benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?

The canonical SMILES for benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is C[C@H]1c2c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2NC(=O)[C@H]1O.

What is the InChIKey of benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?

The InChIKey is VLDGSXLNKLCQCZ-AOXBRHMESA-N. The full InChI is InChI=1S/C39H36F3N5O4/c1-24-32-33(45-47(36(32)44-37(49)35(24)48)34(27-13-7-3-8-14-27)28-15-9-4-10-16-28)26-17-19-46(20-18-26)31-21-29(30(22-43-31)39(40,41)42)38(50)51-23-25-11-5-2-6-12-25/h2-16,21-22,24,26,34-35,48H,17-20,23H2,1H3,(H,44,49)/t24-,35-/m0/s1.

What are the key properties of benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?

benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 695.74 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-4-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 137249422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).