3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine

C26H25FN4O2 — CID 146616161

About 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine

3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine (PubChem CID 146616161) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine
• PubChem CID: 146616161
• Molecular Formula: C26H25FN4O2
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.20
• IUPAC Name: 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine
• SMILES: C=CCN1CC[C@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cnccc32)C1
• InChI: InChI=1S/C26H25FN4O2/c1-3-14-30-15-12-19(17-30)31-22-11-13-28-16-21(22)26(29-31)18-7-9-20(10-8-18)33-24-6-4-5-23(32-2)25(24)27/h3-11,13,16,19H,1,12,14-15,17H2,2H3/t19-/m0/s1
• InChIKey: HCBKOZKMYLWZIG-IBGZPJMESA-N
• XLogP: 5.47
• TPSA: 52.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine?

The IUPAC name of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine (CID 146616161) is 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine.

What is the SMILES notation for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine?

The canonical SMILES for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine is C=CCN1CC[C@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cnccc32)C1.

What is the InChIKey of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine?

The InChIKey is HCBKOZKMYLWZIG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-3-14-30-15-12-19(17-30)31-22-11-13-28-16-21(22)26(29-31)18-7-9-20(10-8-18)33-24-6-4-5-23(32-2)25(24)27/h3-11,13,16,19H,1,12,14-15,17H2,2H3/t19-/m0/s1.

What are the key properties of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine?

3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine has a molecular weight of 444.51 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 146616161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).