1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C26H23FN6O2 — CID 146255712

IUPAC1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cc(F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H23FN6O2/c1-2-4-22(34)32-13-3-5-21(32)26-31-23(24-25(28)30-12-14-33(24)26)17-6-8-20(9-7-17)35-16-19-15-18(27)10-11-29-19/h6-12,14-15,21H,3,5,13,16H2,1H3,(H2,28,30)/t21-/m0/s1
InChIKeyIKWIPKCYBIXAEU-NRFANRHFSA-N
MW470.51 g/mol
LogP3.78
Rot. Bonds5

About 1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 146255712) has the molecular formula C26H23FN6O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID146255712
Molecular FormulaC26H23FN6O2
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC Name1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cc(F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H23FN6O2/c1-2-4-22(34)32-13-3-5-21(32)26-31-23(24-25(28)30-12-14-33(24)26)17-6-8-20(9-7-17)35-16-19-15-18(27)10-11-29-19/h6-12,14-15,21H,3,5,13,16H2,1H3,(H2,28,30)/t21-/m0/s1
InChIKeyIKWIPKCYBIXAEU-NRFANRHFSA-N
XLogP3.78
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 146255712) is 1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]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-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]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(OCc3cc(F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is IKWIPKCYBIXAEU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23FN6O2/c1-2-4-22(34)32-13-3-5-21(32)26-31-23(24-25(28)30-12-14-33(24)26)17-6-8-20(9-7-17)35-16-19-15-18(27)10-11-29-19/h6-12,14-15,21H,3,5,13,16H2,1H3,(H2,28,30)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 470.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[8-amino-1-[4-[(4-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 146255712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).