4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C27H28FN7O3S — CID 123313710

About 4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 123313710) has the molecular formula C27H28FN7O3S and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 123313710
• Molecular Formula: C27H28FN7O3S
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.20
• IUPAC Name: 4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• SMILES: CCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc(C2CCC3CCC(=O)N3C2)n2c(F)cnc(N)c12
• InChI: InChI=1S/C27H28FN7O3S/c1-3-38-19-10-15(26(37)33-27-31-11-14(2)39-27)5-8-18(19)22-23-24(29)30-12-20(28)35(23)25(32-22)16-4-6-17-7-9-21(36)34(17)13-16/h5,8,10-12,16-17H,3-4,6-7,9,13H2,1-2H3,(H2,29,30)(H,31,33,37)
• InChIKey: DREQJRUWILSYFF-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 123313710) is 4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is CCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc(C2CCC3CCC(=O)N3C2)n2c(F)cnc(N)c12.

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

The InChIKey is DREQJRUWILSYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3S/c1-3-38-19-10-15(26(37)33-27-31-11-14(2)39-27)5-8-18(19)22-23-24(29)30-12-20(28)35(23)25(32-22)16-4-6-17-7-9-21(36)34(17)13-16/h5,8,10-12,16-17H,3-4,6-7,9,13H2,1-2H3,(H2,29,30)(H,31,33,37).

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

4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 549.63 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-5-fluoro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 123313710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).