methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

C35H36F3N5O5 — CID 136962945

About methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 136962945) has the molecular formula C35H36F3N5O5 and a molecular weight of 663.70 g/mol. Its IUPAC name is methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
• PubChem CID: 136962945
• Molecular Formula: C35H36F3N5O5
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.27
• IUPAC Name: methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
• SMILES: COC(=O)C1(O)C(=O)Nc2c(c(C3CCN(c4ccc(OC(C)C)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)C1C(F)(F)F
• InChI: InChI=1S/C35H36F3N5O5/c1-21(2)48-26-15-14-25(20-39-26)42-18-16-22(17-19-42)28-27-30(35(36,37)38)34(46,33(45)47-3)32(44)40-31(27)43(41-28)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20-22,29-30,46H,16-19H2,1-3H3,(H,40,44)
• InChIKey: HXPVNGKYRXWKMD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?

The IUPAC name of methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (CID 136962945) is methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is COC(=O)C1(O)C(=O)Nc2c(c(C3CCN(c4ccc(OC(C)C)nc4)CC3)nn2C(c2ccccc2)c2ccccc2)C1C(F)(F)F.

What is the InChIKey of methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?

The InChIKey is HXPVNGKYRXWKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O5/c1-21(2)48-26-15-14-25(20-39-26)42-18-16-22(17-19-42)28-27-30(35(36,37)38)34(46,33(45)47-3)32(44)40-31(27)43(41-28)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20-22,29-30,46H,16-19H2,1-3H3,(H,40,44).

What are the key properties of methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?

methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 663.70 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-benzhydryl-5-hydroxy-6-oxo-3-[1-(6-propan-2-yloxy-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 136962945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).