N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C32H31FN6O3 — CID 146530326

About N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 146530326) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 146530326
• Molecular Formula: C32H31FN6O3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: CC#CC(=O)NC12CCC(c3nc(-c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c4c(N)nccn34)(CC1)C2
• InChI: InChI=1S/C32H31FN6O3/c1-3-4-25(40)38-32-13-11-31(19-32,12-14-32)30-37-26(27-28(34)35-15-16-39(27)30)21-7-5-20(6-8-21)18-36-29(41)23-17-22(33)9-10-24(23)42-2/h5-10,15-17H,11-14,18-19H2,1-2H3,(H2,34,35)(H,36,41)(H,38,40)
• InChIKey: RVICBXJKGXZNSP-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 123.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 146530326) is N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is CC#CC(=O)NC12CCC(c3nc(-c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c4c(N)nccn34)(CC1)C2.

What is the InChIKey of N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is RVICBXJKGXZNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-3-4-25(40)38-32-13-11-31(19-32,12-14-32)30-37-26(27-28(34)35-15-16-39(27)30)21-7-5-20(6-8-21)18-36-29(41)23-17-22(33)9-10-24(23)42-2/h5-10,15-17H,11-14,18-19H2,1-2H3,(H2,34,35)(H,36,41)(H,38,40).

What are the key properties of N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 566.64 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 146530326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).