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

C27H22F2N4O2 — CID 135338036

IUPAC1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3ccc(F)c(F)c3)cc2)c2cnccn12
InChIInChI=1S/C27H22F2N4O2/c1-2-4-25(34)32-13-3-5-23(32)27-31-26(24-16-30-12-14-33(24)27)19-8-6-18(7-9-19)17-35-20-10-11-21(28)22(29)15-20/h6-12,14-16,23H,3,5,13,17H2,1H3/t23-/m0/s1
InChIKeyKGSQFIHUZLQRRG-QHCPKHFHSA-N
MW472.50 g/mol
LogP4.94
Rot. Bonds5

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

1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 135338036) has the molecular formula C27H22F2N4O2 and a molecular weight of 472.50 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]but-2-yn-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]but-2-yn-1-one
PubChem CID135338036
Molecular FormulaC27H22F2N4O2
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(COc3ccc(F)c(F)c3)cc2)c2cnccn12
InChIInChI=1S/C27H22F2N4O2/c1-2-4-25(34)32-13-3-5-23(32)27-31-26(24-16-30-12-14-33(24)27)19-8-6-18(7-9-19)17-35-20-10-11-21(28)22(29)15-20/h6-12,14-16,23H,3,5,13,17H2,1H3/t23-/m0/s1
InChIKeyKGSQFIHUZLQRRG-QHCPKHFHSA-N
XLogP4.94
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 139465876
1-[2-[1-[4-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
CID 139465835
1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409222
1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409223
1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(phenoxymethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 161193034
1-[2-[1-[4-(3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
CID 135337772
4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide
CID 135337436
1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 135337803
1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130409158
1-[2-[8-amino-1-[4-(pyridin-2-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 146255691
1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 135338045
1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 139465929

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]but-2-yn-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]but-2-yn-1-one (CID 135338036) is 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-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]but-2-yn-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]but-2-yn-1-one is CC#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]but-2-yn-1-one?
The InChIKey is KGSQFIHUZLQRRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22F2N4O2/c1-2-4-25(34)32-13-3-5-23(32)27-31-26(24-16-30-12-14-33(24)27)19-8-6-18(7-9-19)17-35-20-10-11-21(28)22(29)15-20/h6-12,14-16,23H,3,5,13,17H2,1H3/t23-/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]but-2-yn-1-one?
1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 472.50 g/mol, XLogP of 4.94, 5 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]but-2-yn-1-one is sourced from PubChem (CID 135338036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).