4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)

C36H40F9N9O7 — CID 121455029

About 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)

4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 121455029) has the molecular formula C36H40F9N9O7 and a molecular weight of 881.75 g/mol. Its IUPAC name is 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 121455029
• Molecular Formula: C36H40F9N9O7
• Molecular Weight: 881.75 g/mol
• Exact Mass: 881.29
• IUPAC Name: 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@]2(C)CC[C@@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H38F3N9O3.2C2HF3O2/c1-6-47-22-13-19(29(46)38-24-14-23(32(33,34)35)41(5)40-24)7-8-21(22)26-27-28(36)37-11-12-43(27)30(39-26)31(4)10-9-20-15-42(18(2)3)16-25(45)44(20)17-31;2*3-2(4,5)1(6)7/h7-8,11-14,18,20H,6,9-10,15-17H2,1-5H3,(H2,36,37)(H,38,40,46);2*(H,6,7)/t20-,31+;;/m1../s1
• InChIKey: KEPQLGVFVUVPHB-ZKEMXZLJSA-N
• XLogP: 5.62
• TPSA: 210.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.75
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 121455029) is 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@]2(C)CC[C@@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KEPQLGVFVUVPHB-ZKEMXZLJSA-N. The full InChI is InChI=1S/C32H38F3N9O3.2C2HF3O2/c1-6-47-22-13-19(29(46)38-24-14-23(32(33,34)35)41(5)40-24)7-8-21(22)26-27-28(36)37-11-12-43(27)30(39-26)31(4)10-9-20-15-42(18(2)3)16-25(45)44(20)17-31;2*3-2(4,5)1(6)7/h7-8,11-14,18,20H,6,9-10,15-17H2,1-5H3,(H2,36,37)(H,38,40,46);2*(H,6,7)/t20-,31+;;/m1../s1.

What are the key properties of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 881.75 g/mol, XLogP of 5.62, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 121455029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).