4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide

C32H34F3N7O3 — CID 121457385

About 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide

4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide (PubChem CID 121457385) has the molecular formula C32H34F3N7O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide
• PubChem CID: 121457385
• Molecular Formula: C32H34F3N7O3
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.27
• IUPAC Name: 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide
• SMILES: CCOc1cc(C(=O)Nc2cc(C(C)(F)F)ccn2)cc(F)c1-c1nc([C@@H]2CC[C@@H]3N(C2)C(=O)CC3(C)C)n2ccnc(N)c12
• InChI: InChI=1S/C32H34F3N7O3/c1-5-45-21-13-18(30(44)39-23-14-19(8-9-37-23)32(4,34)35)12-20(33)25(21)26-27-28(36)38-10-11-41(27)29(40-26)17-6-7-22-31(2,3)15-24(43)42(22)16-17/h8-14,17,22H,5-7,15-16H2,1-4H3,(H2,36,38)(H,37,39,44)/t17-,22+/m1/s1
• InChIKey: QQCIAAITWPAQTH-VGSWGCGISA-N
• XLogP: 5.78
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide?

The IUPAC name of 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide (CID 121457385) is 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide.

What is the SMILES notation for 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide?

The canonical SMILES for 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide is CCOc1cc(C(=O)Nc2cc(C(C)(F)F)ccn2)cc(F)c1-c1nc([C@@H]2CC[C@@H]3N(C2)C(=O)CC3(C)C)n2ccnc(N)c12.

What is the InChIKey of 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide?

The InChIKey is QQCIAAITWPAQTH-VGSWGCGISA-N. The full InChI is InChI=1S/C32H34F3N7O3/c1-5-45-21-13-18(30(44)39-23-14-19(8-9-37-23)32(4,34)35)12-20(33)25(21)26-27-28(36)38-10-11-41(27)29(40-26)17-6-7-22-31(2,3)15-24(43)42(22)16-17/h8-14,17,22H,5-7,15-16H2,1-4H3,(H2,36,38)(H,37,39,44)/t17-,22+/m1/s1.

What are the key properties of 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide?

4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide has a molecular weight of 621.66 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxy-5-fluorobenzamide is sourced from PubChem (CID 121457385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).