N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C54H51F3N8O4 — CID 142437364

IUPACN-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESC=CC(=O)N(C)[C@@H](C)c1nc(-c2ccc(COc3ccc(F)c(F)c3)cc2)c2cnccn12.CC.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(F)c3)cc2)c2cnccn12
InChIInChI=1S/C27H23FN4O2.C25H22F2N4O2.C2H6/c1-2-5-25(33)31-14-4-8-23(31)27-30-26(24-17-29-13-15-32(24)27)20-11-9-19(10-12-20)18-34-22-7-3-6-21(28)16-22;1-4-23(32)30(3)16(2)25-29-24(22-14-28-11-12-31(22)25)18-7-5-17(6-8-18)15-33-19-9-10-20(26)21(27)13-19;1-2/h3,6-7,9-13,15-17,23H,4,8,14,18H2,1H3;4-14,16H,1,15H2,2-3H3;1-2H3/t23-;16-;/m00./s1
InChIKeySWQVLKWCCIKONM-UNRKINLZSA-N
MW933.05 g/mol
LogP10.79
Rot. Bonds12

About N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 142437364) has the molecular formula C54H51F3N8O4 and a molecular weight of 933.05 g/mol. Its IUPAC name is N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound NameN-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID142437364
Molecular FormulaC54H51F3N8O4
Molecular Weight933.05 g/mol
Exact Mass932.40
IUPAC NameN-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESC=CC(=O)N(C)[C@@H](C)c1nc(-c2ccc(COc3ccc(F)c(F)c3)cc2)c2cnccn12.CC.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(F)c3)cc2)c2cnccn12
InChIInChI=1S/C27H23FN4O2.C25H22F2N4O2.C2H6/c1-2-5-25(33)31-14-4-8-23(31)27-30-26(24-17-29-13-15-32(24)27)20-11-9-19(10-12-20)18-34-22-7-3-6-21(28)16-22;1-4-23(32)30(3)16(2)25-29-24(22-14-28-11-12-31(22)25)18-7-5-17(6-8-18)15-33-19-9-10-20(26)21(27)13-19;1-2/h3,6-7,9-13,15-17,23H,4,8,14,18H2,1H3;4-14,16H,1,15H2,2-3H3;1-2H3/t23-;16-;/m00./s1
InChIKeySWQVLKWCCIKONM-UNRKINLZSA-N
XLogP10.79
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.05
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 142437364) is N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is C=CC(=O)N(C)[C@@H](C)c1nc(-c2ccc(COc3ccc(F)c(F)c3)cc2)c2cnccn12.CC.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3cccc(F)c3)cc2)c2cnccn12.
What is the InChIKey of N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is SWQVLKWCCIKONM-UNRKINLZSA-N. The full InChI is InChI=1S/C27H23FN4O2.C25H22F2N4O2.C2H6/c1-2-5-25(33)31-14-4-8-23(31)27-30-26(24-17-29-13-15-32(24)27)20-11-9-19(10-12-20)18-34-22-7-3-6-21(28)16-22;1-4-23(32)30(3)16(2)25-29-24(22-14-28-11-12-31(22)25)18-7-5-17(6-8-18)15-33-19-9-10-20(26)21(27)13-19;1-2/h3,6-7,9-13,15-17,23H,4,8,14,18H2,1H3;4-14,16H,1,15H2,2-3H3;1-2H3/t23-;16-;/m00./s1.
What are the key properties of N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 933.05 g/mol, XLogP of 10.79, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]ethyl]-N-methylprop-2-enamide;ethane;1-[(2S)-2-[1-[4-[(3-fluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 142437364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).