1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one

C26H23FN4O2 — CID 130294657

About 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130294657) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130294657
• Molecular Formula: C26H23FN4O2
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.18
• IUPAC Name: 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2cc3cn[nH]c3c(-c3ccc(Oc4ccccc4)cc3F)n2)CC1
• InChI: InChI=1S/C26H23FN4O2/c1-2-24(32)31-12-10-17(11-13-31)23-14-18-16-28-30-25(18)26(29-23)21-9-8-20(15-22(21)27)33-19-6-4-3-5-7-19/h2-9,14-17H,1,10-13H2,(H,28,30)
• InChIKey: PPMFVPFDCXMETK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 130294657) is 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc3cn[nH]c3c(-c3ccc(Oc4ccccc4)cc3F)n2)CC1.

What is the InChIKey of 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is PPMFVPFDCXMETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-2-24(32)31-12-10-17(11-13-31)23-14-18-16-28-30-25(18)26(29-23)21-9-8-20(15-22(21)27)33-19-6-4-3-5-7-19/h2-9,14-17H,1,10-13H2,(H,28,30).

What are the key properties of 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 442.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130294657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).