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

C26H28FN7O3 — CID 175664815

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

6-[1-[1-[1-[(E)-but-2-enoyl]-3-fluoroazetidine-3-carbonyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 175664815) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 6-[1-[1-[1-[(E)-but-2-enoyl]-3-fluoroazetidine-3-carbonyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[1-[1-[(E)-but-2-enoyl]-3-fluoroazetidine-3-carbonyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 175664815
• Molecular Formula: C26H28FN7O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: 6-[1-[1-[1-[(E)-but-2-enoyl]-3-fluoroazetidine-3-carbonyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C/C=C/C(=O)N1CC(F)(C(=O)N2CCC(n3ncc(-c4cc(OC)c5c(C#N)cnn5c4)c3C)CC2)C1
• InChI: InChI=1S/C26H28FN7O3/c1-4-5-23(35)32-15-26(27,16-32)25(36)31-8-6-20(7-9-31)34-17(2)21(13-30-34)18-10-22(37-3)24-19(11-28)12-29-33(24)14-18/h4-5,10,12-14,20H,6-9,15-16H2,1-3H3/b5-4+
• InChIKey: NESPYTXPLQBOGE-SNAWJCMRSA-N
• XLogP: 2.68
• TPSA: 108.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[1-[1-[1-[(E)-but-2-enoyl]-3-fluoroazetidine-3-carbonyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 175664815) is 6-[1-[1-[1-[(E)-but-2-enoyl]-3-fluoroazetidine-3-carbonyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[1-[1-[1-[(E)-but-2-enoyl]-3-fluoroazetidine-3-carbonyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is C/C=C/C(=O)N1CC(F)(C(=O)N2CCC(n3ncc(-c4cc(OC)c5c(C#N)cnn5c4)c3C)CC2)C1.

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

The InChIKey is NESPYTXPLQBOGE-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-4-5-23(35)32-15-26(27,16-32)25(36)31-8-6-20(7-9-31)34-17(2)21(13-30-34)18-10-22(37-3)24-19(11-28)12-29-33(24)14-18/h4-5,10,12-14,20H,6-9,15-16H2,1-3H3/b5-4+.

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

6-[1-[1-[1-[(E)-but-2-enoyl]-3-fluoroazetidine-3-carbonyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 505.55 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[1-[1-[(E)-but-2-enoyl]-3-fluoroazetidine-3-carbonyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 175664815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).