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

C28H24F3N9O — CID 123495894

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

4-[8-amino-3-(3-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 123495894) has the molecular formula C28H24F3N9O and a molecular weight of 559.56 g/mol. Its IUPAC name is 4-[8-amino-3-(3-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-(3-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 123495894
• Molecular Formula: C28H24F3N9O
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.21
• IUPAC Name: 4-[8-amino-3-(3-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: N#C/N=C1\CCC2CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN12
• InChI: InChI=1S/C28H24F3N9O/c29-28(30,31)19-9-10-34-21(13-19)37-27(41)17-3-1-16(2-4-17)23-24-25(33)35-11-12-39(24)26(38-23)18-5-6-20-7-8-22(36-15-32)40(20)14-18/h1-4,9-13,18,20H,5-8,14H2,(H2,33,35)(H,34,37,41)/b36-22+
• InChIKey: ADUZBDAJVOVWMG-HPNXWYHWSA-N
• XLogP: 4.87
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(3-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-(3-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 123495894) is 4-[8-amino-3-(3-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[8-amino-3-(3-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is N#C/N=C1\CCC2CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN12.

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

The InChIKey is ADUZBDAJVOVWMG-HPNXWYHWSA-N. The full InChI is InChI=1S/C28H24F3N9O/c29-28(30,31)19-9-10-34-21(13-19)37-27(41)17-3-1-16(2-4-17)23-24-25(33)35-11-12-39(24)26(38-23)18-5-6-20-7-8-22(36-15-32)40(20)14-18/h1-4,9-13,18,20H,5-8,14H2,(H2,33,35)(H,34,37,41)/b36-22+.

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

4-[8-amino-3-(3-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 559.56 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-(3-cyanoimino-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123495894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).