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

C26H25FN4O2 — CID 146616161

IUPAC3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine
SMILESC=CCN1CC[C@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cnccc32)C1
InChIInChI=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
InChIKeyHCBKOZKMYLWZIG-IBGZPJMESA-N
MW444.51 g/mol
LogP5.47
Rot. Bonds7

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 Name3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine
PubChem CID146616161
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridine
SMILESC=CCN1CC[C@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cnccc32)C1
InChIInChI=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
InChIKeyHCBKOZKMYLWZIG-IBGZPJMESA-N
XLogP5.47
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).