4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C33H36N6O4 — CID 165026917

About 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 165026917) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 165026917
• Molecular Formula: C33H36N6O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1ccc(CC(=O)C2(C)C[C@H]3CN(c4ccc(-c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn4)C[C@H]3C2)cn1
• InChI: InChI=1S/C33H36N6O4/c1-32(2,41)20-43-26-10-27(31-25(13-34)16-37-39(31)19-26)22-6-7-29(35-15-22)38-17-23-11-33(3,12-24(23)18-38)28(40)9-21-5-8-30(42-4)36-14-21/h5-8,10,14-16,19,23-24,41H,9,11-12,17-18,20H2,1-4H3/t23-,24+,33?
• InChIKey: BMGXRTZSTUZEGS-RZVXCUBUSA-N
• XLogP: 4.49
• TPSA: 125.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 165026917) is 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CC(=O)C2(C)C[C@H]3CN(c4ccc(-c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn4)C[C@H]3C2)cn1.

What is the InChIKey of 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is BMGXRTZSTUZEGS-RZVXCUBUSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-32(2,41)20-43-26-10-27(31-25(13-34)16-37-39(31)19-26)22-6-7-29(35-15-22)38-17-23-11-33(3,12-24(23)18-38)28(40)9-21-5-8-30(42-4)36-14-21/h5-8,10,14-16,19,23-24,41H,9,11-12,17-18,20H2,1-4H3/t23-,24+,33?.

What are the key properties of 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 580.69 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(3aS,6aR)-5-[2-(6-methoxy-3-pyridinyl)acetyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 165026917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).