4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile

C27H26ClFN8O — CID 164920406

About 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile

4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile (PubChem CID 164920406) has the molecular formula C27H26ClFN8O and a molecular weight of 533.01 g/mol. Its IUPAC name is 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
• PubChem CID: 164920406
• Molecular Formula: C27H26ClFN8O
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.19
• IUPAC Name: 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
• SMILES: C#CC(C)(C)C(Oc1cc(-c2nnn(C3CCN(C#N)CC3)c2C)cn2ncc(Cl)c12)c1ccc(F)cn1
• InChI: InChI=1S/C27H26ClFN8O/c1-5-27(3,4)26(22-7-6-19(29)13-31-22)38-23-12-18(15-36-25(23)21(28)14-32-36)24-17(2)37(34-33-24)20-8-10-35(16-30)11-9-20/h1,6-7,12-15,20,26H,8-11H2,2-4H3
• InChIKey: YXJACRYELIXONY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 97.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?

The IUPAC name of 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile (CID 164920406) is 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile.

What is the SMILES notation for 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?

The canonical SMILES for 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile is C#CC(C)(C)C(Oc1cc(-c2nnn(C3CCN(C#N)CC3)c2C)cn2ncc(Cl)c12)c1ccc(F)cn1.

What is the InChIKey of 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?

The InChIKey is YXJACRYELIXONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN8O/c1-5-27(3,4)26(22-7-6-19(29)13-31-22)38-23-12-18(15-36-25(23)21(28)14-32-36)24-17(2)37(34-33-24)20-8-10-35(16-30)11-9-20/h1,6-7,12-15,20,26H,8-11H2,2-4H3.

What are the key properties of 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile?

4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile has a molecular weight of 533.01 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2,2-dimethylbut-3-ynoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 164920406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).