1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H23FN4O2 — CID 130271649

IUPAC1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4F)cc3)c3cnccc32)C1
InChIInChI=1S/C26H23FN4O2/c1-3-24(32)30-14-12-19(16-30)31-22-11-13-28-15-21(22)26(29-31)18-7-9-20(10-8-18)33-23-6-4-5-17(2)25(23)27/h3-11,13,15,19H,1,12,14,16H2,2H3/t19-/m1/s1
InChIKeyODRVBYSHFIAWQK-LJQANCHMSA-N
MW442.49 g/mol
LogP5.30
Rot. Bonds5

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

1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130271649) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130271649
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4F)cc3)c3cnccc32)C1
InChIInChI=1S/C26H23FN4O2/c1-3-24(32)30-14-12-19(16-30)31-22-11-13-28-15-21(22)26(29-31)18-7-9-20(10-8-18)33-23-6-4-5-17(2)25(23)27/h3-11,13,15,19H,1,12,14,16H2,2H3/t19-/m1/s1
InChIKeyODRVBYSHFIAWQK-LJQANCHMSA-N
XLogP5.30
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130271649) is 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4F)cc3)c3cnccc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ODRVBYSHFIAWQK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-3-24(32)30-14-12-19(16-30)31-22-11-13-28-15-21(22)26(29-31)18-7-9-20(10-8-18)33-23-6-4-5-17(2)25(23)27/h3-11,13,15,19H,1,12,14,16H2,2H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 442.49 g/mol, XLogP of 5.30, 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-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130271649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).