[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate

C26H32N6O6S — CID 134497000

About [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate

[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate (PubChem CID 134497000) has the molecular formula C26H32N6O6S and a molecular weight of 556.65 g/mol. Its IUPAC name is [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate
• PubChem CID: 134497000
• Molecular Formula: C26H32N6O6S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.21
• IUPAC Name: [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate
• SMILES: CCOc1cc(-c2ccc(N3CC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C26H32N6O6S/c1-6-36-19-11-20(24-18(12-27)14-29-32(24)15-19)17-7-8-23(28-13-17)31-10-9-22(38-39(5,34)35)21(16-31)30-25(33)37-26(2,3)4/h7-8,11,13-15,21-22H,6,9-10,16H2,1-5H3,(H,30,33)/t21-,22-/m1/s1
• InChIKey: BGVSTDYPUAUKLG-FGZHOGPDSA-N
• XLogP: 3.11
• TPSA: 148.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate?

The IUPAC name of [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate (CID 134497000) is [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate.

What is the SMILES notation for [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate?

The canonical SMILES for [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate is CCOc1cc(-c2ccc(N3CC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate?

The InChIKey is BGVSTDYPUAUKLG-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H32N6O6S/c1-6-36-19-11-20(24-18(12-27)14-29-32(24)15-19)17-7-8-23(28-13-17)31-10-9-22(38-39(5,34)35)21(16-31)30-25(33)37-26(2,3)4/h7-8,11,13-15,21-22H,6,9-10,16H2,1-5H3,(H,30,33)/t21-,22-/m1/s1.

What are the key properties of [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate?

[(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate has a molecular weight of 556.65 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 134497000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).