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

C27H24FN7O2 — CID 71226704

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H24FN7O2/c1-2-5-22(36)34-14-4-3-6-20(34)26-33-23(24-25(29)31-13-15-35(24)26)17-7-9-18(10-8-17)27(37)32-21-16-19(28)11-12-30-21/h7-13,15-16,20H,3-4,6,14H2,1H3,(H2,29,31)(H,30,32,37)/t20-/m0/s1
InChIKeyDTVFQCKQZGTINJ-FQEVSTJZSA-N
MW497.53 g/mol
LogP3.84
Rot. Bonds4

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

4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide (PubChem CID 71226704) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
PubChem CID71226704
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H24FN7O2/c1-2-5-22(36)34-14-4-3-6-20(34)26-33-23(24-25(29)31-13-15-35(24)26)17-7-9-18(10-8-17)27(37)32-21-16-19(28)11-12-30-21/h7-13,15-16,20H,3-4,6,14H2,1H3,(H2,29,31)(H,30,32,37)/t20-/m0/s1
InChIKeyDTVFQCKQZGTINJ-FQEVSTJZSA-N
XLogP3.84
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.84
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-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-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]-N-(4-fluoro-2-pyridinyl)benzamide (CID 71226704) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-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]-N-(4-fluoro-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]-N-(4-fluoro-2-pyridinyl)benzamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)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]-N-(4-fluoro-2-pyridinyl)benzamide?
The InChIKey is DTVFQCKQZGTINJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-2-5-22(36)34-14-4-3-6-20(34)26-33-23(24-25(29)31-13-15-35(24)26)17-7-9-18(10-8-17)27(37)32-21-16-19(28)11-12-30-21/h7-13,15-16,20H,3-4,6,14H2,1H3,(H2,29,31)(H,30,32,37)/t20-/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]-N-(4-fluoro-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide has a molecular weight of 497.53 g/mol, XLogP of 3.84, 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-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 71226704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).