6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C28H29N7O3 — CID 171074797

About 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile

6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171074797) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 171074797
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1cc(-c2cnn(C3CCN(C(=O)/C(C#N)=C/C=C4CCOCC4)CC3)c2C)cn2ncc(C#N)c12
• InChI: InChI=1S/C28H29N7O3/c1-19-25(22-13-26(37-2)27-23(15-30)16-31-34(27)18-22)17-32-35(19)24-5-9-33(10-6-24)28(36)21(14-29)4-3-20-7-11-38-12-8-20/h3-4,13,16-18,24H,5-12H2,1-2H3/b21-4+
• InChIKey: GQZATDLDTCHRBP-IPBDZQFASA-N
• XLogP: 3.74
• TPSA: 121.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171074797) is 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is COc1cc(-c2cnn(C3CCN(C(=O)/C(C#N)=C/C=C4CCOCC4)CC3)c2C)cn2ncc(C#N)c12.

What is the InChIKey of 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is GQZATDLDTCHRBP-IPBDZQFASA-N. The full InChI is InChI=1S/C28H29N7O3/c1-19-25(22-13-26(37-2)27-23(15-30)16-31-34(27)18-22)17-32-35(19)24-5-9-33(10-6-24)28(36)21(14-29)4-3-20-7-11-38-12-8-20/h3-4,13,16-18,24H,5-12H2,1-2H3/b21-4+.

What are the key properties of 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 511.59 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[1-[(E)-2-cyano-4-(oxan-4-ylidene)but-2-enoyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171074797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).