4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H24F4N7O2+ — CID 90283611

About 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283611) has the molecular formula C27H24F4N7O2+ and a molecular weight of 554.53 g/mol. Its IUPAC name is 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 90283611
• Molecular Formula: C27H24F4N7O2+
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.19
• IUPAC Name: 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: N[N+]12C=CN=CC1=C([C@@H]1CC[C@H]3CCC(=O)N3C1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1F
• InChI: InChI=1S/C27H23F4N7O2/c28-20-11-15(26(40)35-22-12-17(7-8-34-22)27(29,30)31)2-5-19(20)25-36-24(21-13-33-9-10-38(21,25)32)16-1-3-18-4-6-23(39)37(18)14-16/h2,5,7-13,16,18H,1,3-4,6,14,32H2/p+1/t16-,18+,38?/m1/s1
• InChIKey: QTEYMRAHENIFDY-WWQBIUEUSA-O
• XLogP: 4.11
• TPSA: 113.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283611) is 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is N[N+]12C=CN=CC1=C([C@@H]1CC[C@H]3CCC(=O)N3C1)N=C2c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1F.

What is the InChIKey of 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is QTEYMRAHENIFDY-WWQBIUEUSA-O. The full InChI is InChI=1S/C27H23F4N7O2/c28-20-11-15(26(40)35-22-12-17(7-8-34-22)27(29,30)31)2-5-19(20)25-36-24(21-13-33-9-10-38(21,25)32)16-1-3-18-4-6-23(39)37(18)14-16/h2,5,7-13,16,18H,1,3-4,6,14,32H2/p+1/t16-,18+,38?/m1/s1.

What are the key properties of 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 554.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).