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

C26H22F2N4O2 — CID 135337802

IUPAC1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)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(COc3ccc(F)c(F)c3)cc2)c2cnccn12
InChIInChI=1S/C26H22F2N4O2/c1-2-24(33)31-12-3-4-22(31)26-30-25(23-15-29-11-13-32(23)26)18-7-5-17(6-8-18)16-34-19-9-10-20(27)21(28)14-19/h2,5-11,13-15,22H,1,3-4,12,16H2/t22-/m0/s1
InChIKeyWDDPHUZRZJXARE-QFIPXVFZSA-N
MW460.48 g/mol
LogP5.10
Rot. Bonds6

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

1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135337802) has the molecular formula C26H22F2N4O2 and a molecular weight of 460.48 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)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-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135337802
Molecular FormulaC26H22F2N4O2
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)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(COc3ccc(F)c(F)c3)cc2)c2cnccn12
InChIInChI=1S/C26H22F2N4O2/c1-2-24(33)31-12-3-4-22(31)26-30-25(23-15-29-11-13-32(23)26)18-7-5-17(6-8-18)16-34-19-9-10-20(27)21(28)14-19/h2,5-11,13-15,22H,1,3-4,12,16H2/t22-/m0/s1
InChIKeyWDDPHUZRZJXARE-QFIPXVFZSA-N
XLogP5.10
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.10
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-[(3,4-difluorophenoxy)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-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135337802) is 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)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-[(3,4-difluorophenoxy)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-[(3,4-difluorophenoxy)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(COc3ccc(F)c(F)c3)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WDDPHUZRZJXARE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22F2N4O2/c1-2-24(33)31-12-3-4-22(31)26-30-25(23-15-29-11-13-32(23)26)18-7-5-17(6-8-18)16-34-19-9-10-20(27)21(28)14-19/h2,5-11,13-15,22H,1,3-4,12,16H2/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 460.48 g/mol, XLogP of 5.10, 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-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).