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

C26H23FN4O2 — CID 130247874

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

1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130247874) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130247874
• Molecular Formula: C26H23FN4O2
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.18
• IUPAC Name: 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)c(F)c3)c3cnccc32)C1
• InChI: InChI=1S/C26H23FN4O2/c1-2-25(32)30-14-6-7-19(17-30)31-23-12-13-28-16-21(23)26(29-31)18-10-11-24(22(27)15-18)33-20-8-4-3-5-9-20/h2-5,8-13,15-16,19H,1,6-7,14,17H2/t19-/m1/s1
• InChIKey: ZBKWSXIOJWHZMN-LJQANCHMSA-N
• XLogP: 5.38
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130247874) is 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)c(F)c3)c3cnccc32)C1.

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

The InChIKey is ZBKWSXIOJWHZMN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-2-25(32)30-14-6-7-19(17-30)31-23-12-13-28-16-21(23)26(29-31)18-10-11-24(22(27)15-18)33-20-8-4-3-5-9-20/h2-5,8-13,15-16,19H,1,6-7,14,17H2/t19-/m1/s1.

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

1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 442.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).