4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide

C26H22FN7O2 — CID 71226502

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(F)c2)c2c(N)nccn12
InChIInChI=1S/C26H22FN7O2/c1-2-6-21(35)33-13-5-7-19(33)25-32-22(23-24(28)30-12-14-34(23)25)16-9-10-17(18(27)15-16)26(36)31-20-8-3-4-11-29-20/h3-4,8-12,14-15,19H,5,7,13H2,1H3,(H2,28,30)(H,29,31,36)/t19-/m0/s1
InChIKeyUWILEFMBVFSHRN-IBGZPJMESA-N
MW483.51 g/mol
LogP3.45
Rot. Bonds4

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 71226502) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide
PubChem CID71226502
Molecular FormulaC26H22FN7O2
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(F)c2)c2c(N)nccn12
InChIInChI=1S/C26H22FN7O2/c1-2-6-21(35)33-13-5-7-19(33)25-32-22(23-24(28)30-12-14-34(23)25)16-9-10-17(18(27)15-16)26(36)31-20-8-3-4-11-29-20/h3-4,8-12,14-15,19H,5,7,13H2,1H3,(H2,28,30)(H,29,31,36)/t19-/m0/s1
InChIKeyUWILEFMBVFSHRN-IBGZPJMESA-N
XLogP3.45
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
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 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide (CID 71226502) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(F)c2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The InChIKey is UWILEFMBVFSHRN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22FN7O2/c1-2-6-21(35)33-13-5-7-19(33)25-32-22(23-24(28)30-12-14-34(23)25)16-9-10-17(18(27)15-16)26(36)31-20-8-3-4-11-29-20/h3-4,8-12,14-15,19H,5,7,13H2,1H3,(H2,28,30)(H,29,31,36)/t19-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 483.51 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 71226502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).