4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide

C30H30FN7O2 — CID 71226380

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)c(F)c2)c2c(N)nccn12
InChIInChI=1S/C30H30FN7O2/c1-3-7-19-12-13-33-24(17-19)35-30(40)21-11-10-20(18-22(21)31)26-27-28(32)34-14-16-38(27)29(36-26)23-9-5-6-15-37(23)25(39)8-4-2/h10-14,16-18,23H,3,5-7,9,15H2,1-2H3,(H2,32,34)(H,33,35,40)/t23-/m0/s1
InChIKeyZJZBKWHGXUFWRV-QHCPKHFHSA-N
MW539.62 g/mol
LogP4.79
Rot. Bonds6

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 71226380) has the molecular formula C30H30FN7O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID71226380
Molecular FormulaC30H30FN7O2
Molecular Weight539.62 g/mol
Exact Mass539.24
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)c(F)c2)c2c(N)nccn12
InChIInChI=1S/C30H30FN7O2/c1-3-7-19-12-13-33-24(17-19)35-30(40)21-11-10-20(18-22(21)31)26-27-28(32)34-14-16-38(27)29(36-26)23-9-5-6-15-37(23)25(39)8-4-2/h10-14,16-18,23H,3,5-7,9,15H2,1-2H3,(H2,32,34)(H,33,35,40)/t23-/m0/s1
InChIKeyZJZBKWHGXUFWRV-QHCPKHFHSA-N
XLogP4.79
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide (CID 71226380) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CCC)ccn3)c(F)c2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is ZJZBKWHGXUFWRV-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30FN7O2/c1-3-7-19-12-13-33-24(17-19)35-30(40)21-11-10-20(18-22(21)31)26-27-28(32)34-14-16-38(27)29(36-26)23-9-5-6-15-37(23)25(39)8-4-2/h10-14,16-18,23H,3,5-7,9,15H2,1-2H3,(H2,32,34)(H,33,35,40)/t23-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 539.62 g/mol, XLogP of 4.79, 6 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-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71226380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).