1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H23FN4O2 — CID 135337536

IUPAC1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3F)cc2)c2cnccn12
InChIInChI=1S/C26H23FN4O2/c1-2-24(32)30-14-5-7-21(30)26-29-25(22-16-28-13-15-31(22)26)19-11-9-18(10-12-19)17-33-23-8-4-3-6-20(23)27/h2-4,6,8-13,15-16,21H,1,5,7,14,17H2/t21-/m0/s1
InChIKeyLEEWZFMVOTUQDG-NRFANRHFSA-N
MW442.49 g/mol
LogP4.96
Rot. Bonds6

About 1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135337536) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135337536
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3F)cc2)c2cnccn12
InChIInChI=1S/C26H23FN4O2/c1-2-24(32)30-14-5-7-21(30)26-29-25(22-16-28-13-15-31(22)26)19-11-9-18(10-12-19)17-33-23-8-4-3-6-20(23)27/h2-4,6,8-13,15-16,21H,1,5,7,14,17H2/t21-/m0/s1
InChIKeyLEEWZFMVOTUQDG-NRFANRHFSA-N
XLogP4.96
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.96
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-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135337536) is 1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3ccccc3F)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LEEWZFMVOTUQDG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-2-24(32)30-14-5-7-21(30)26-29-25(22-16-28-13-15-31(22)26)19-11-9-18(10-12-19)17-33-23-8-4-3-6-20(23)27/h2-4,6,8-13,15-16,21H,1,5,7,14,17H2/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 442.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-[(2-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).