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

C26H24F3N7O3S — CID 71607623

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

4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71607623) has the molecular formula C26H24F3N7O3S and a molecular weight of 571.59 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 71607623
• Molecular Formula: C26H24F3N7O3S
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.16
• IUPAC Name: 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: C=CS(=O)(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C26H24F3N7O3S/c1-2-40(38,39)36-13-4-3-5-19(36)24-34-21(22-23(30)32-12-14-35(22)24)16-6-8-17(9-7-16)25(37)33-20-15-18(10-11-31-20)26(27,28)29/h2,6-12,14-15,19H,1,3-5,13H2,(H2,30,32)(H,31,33,37)/t19-/m0/s1
• InChIKey: SSFQQODCTCCJNX-IBGZPJMESA-N
• XLogP: 4.64
• TPSA: 135.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71607623) is 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CS(=O)(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is SSFQQODCTCCJNX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24F3N7O3S/c1-2-40(38,39)36-13-4-3-5-19(36)24-34-21(22-23(30)32-12-14-35(22)24)16-6-8-17(9-7-16)25(37)33-20-15-18(10-11-31-20)26(27,28)29/h2,6-12,14-15,19H,1,3-5,13H2,(H2,30,32)(H,31,33,37)/t19-/m0/s1.

What are the key properties of 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 571.59 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-ethenylsulfonylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71607623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).