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

C27H27F3N7O3S+ — CID 89387430

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

4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 89387430) has the molecular formula C27H27F3N7O3S+ and a molecular weight of 586.62 g/mol. Its IUPAC name is 4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 89387430
• Molecular Formula: C27H27F3N7O3S+
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.18
• IUPAC Name: 4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: N[N+]12C=CN=CC1=C(C1CCCN(S(=O)(=O)C3CC3)C1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1
• InChI: InChI=1S/C27H26F3N7O3S/c28-27(29,30)20-9-10-33-23(14-20)34-26(38)18-5-3-17(4-6-18)25-35-24(22-15-32-11-13-37(22,25)31)19-2-1-12-36(16-19)41(39,40)21-7-8-21/h3-6,9-11,13-15,19,21H,1-2,7-8,12,16,31H2/p+1
• InChIKey: DBINBSIOKOOASD-UHFFFAOYSA-O
• XLogP: 3.77
• TPSA: 130.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 89387430) is 4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is N[N+]12C=CN=CC1=C(C1CCCN(S(=O)(=O)C3CC3)C1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1.

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

The InChIKey is DBINBSIOKOOASD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26F3N7O3S/c28-27(29,30)20-9-10-33-23(14-20)34-26(38)18-5-3-17(4-6-18)25-35-24(22-15-32-11-13-37(22,25)31)19-2-1-12-36(16-19)41(39,40)21-7-8-21/h3-6,9-11,13-15,19,21H,1-2,7-8,12,16,31H2/p+1.

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

4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 586.62 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89387430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).