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

C26H22F2N4O2 — CID 135337444

IUPAC1-[(2S)-2-[1-[4-[(2,3-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(COc3cccc(F)c3F)cc2)c2cnccn12
InChIInChI=1S/C26H22F2N4O2/c1-2-23(33)31-13-4-6-20(31)26-30-25(21-15-29-12-14-32(21)26)18-10-8-17(9-11-18)16-34-22-7-3-5-19(27)24(22)28/h2-3,5,7-12,14-15,20H,1,4,6,13,16H2/t20-/m0/s1
InChIKeyMJQPPHQYIZZCLH-FQEVSTJZSA-N
MW460.48 g/mol
LogP5.10
Rot. Bonds6

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

1-[(2S)-2-[1-[4-[(2,3-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135337444) has the molecular formula C26H22F2N4O2 and a molecular weight of 460.48 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-[(2,3-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-[(2,3-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135337444
Molecular FormulaC26H22F2N4O2
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name1-[(2S)-2-[1-[4-[(2,3-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(COc3cccc(F)c3F)cc2)c2cnccn12
InChIInChI=1S/C26H22F2N4O2/c1-2-23(33)31-13-4-6-20(31)26-30-25(21-15-29-12-14-32(21)26)18-10-8-17(9-11-18)16-34-22-7-3-5-19(27)24(22)28/h2-3,5,7-12,14-15,20H,1,4,6,13,16H2/t20-/m0/s1
InChIKeyMJQPPHQYIZZCLH-FQEVSTJZSA-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-[(2,3-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-[(2,3-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135337444) is 1-[(2S)-2-[1-[4-[(2,3-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-[(2,3-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-[(2,3-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(COc3cccc(F)c3F)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-[(2,3-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MJQPPHQYIZZCLH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22F2N4O2/c1-2-23(33)31-13-4-6-20(31)26-30-25(21-15-29-12-14-32(21)26)18-10-8-17(9-11-18)16-34-22-7-3-5-19(27)24(22)28/h2-3,5,7-12,14-15,20H,1,4,6,13,16H2/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-[(2,3-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-[(2,3-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-[(2,3-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).