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

C28H27ClF4N8O3 — CID 76901789

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

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 76901789) has the molecular formula C28H27ClF4N8O3 and a molecular weight of 635.02 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
• PubChem CID: 76901789
• Molecular Formula: C28H27ClF4N8O3
• Molecular Weight: 635.02 g/mol
• Exact Mass: 634.18
• IUPAC Name: 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
• SMILES: CCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)c(F)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12
• InChI: InChI=1S/C28H27ClF4N8O3/c1-3-44-18-9-15(27(43)36-21-10-19(28(31,32)33)39(2)38-21)17(30)8-16(18)23-24-25(34)35-11-20(29)41(24)26(37-23)13-4-5-14-6-7-22(42)40(14)12-13/h8-11,13-14H,3-7,12H2,1-2H3,(H2,34,35)(H,36,38,43)/t13-,14+/m1/s1
• InChIKey: IJFBEQUQNQDCQG-KGLIPLIRSA-N
• XLogP: 5.04
• TPSA: 132.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.02
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 76901789) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

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

The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)c(F)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12.

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

The InChIKey is IJFBEQUQNQDCQG-KGLIPLIRSA-N. The full InChI is InChI=1S/C28H27ClF4N8O3/c1-3-44-18-9-15(27(43)36-21-10-19(28(31,32)33)39(2)38-21)17(30)8-16(18)23-24-25(34)35-11-20(29)41(24)26(37-23)13-4-5-14-6-7-22(42)40(14)12-13/h8-11,13-14H,3-7,12H2,1-2H3,(H2,34,35)(H,36,38,43)/t13-,14+/m1/s1.

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

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 635.02 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 76901789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).