4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H28F5N7O3 — CID 121457440

About 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121457440) has the molecular formula C30H28F5N7O3 and a molecular weight of 629.59 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-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 121457440
• Molecular Formula: C30H28F5N7O3
• Molecular Weight: 629.59 g/mol
• Exact Mass: 629.22
• IUPAC Name: 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc([C@@H]2CC[C@@H]3N(C2)C(=O)CC3(C)C)n2c(F)cnc(N)c12
• InChI: InChI=1S/C30H28F5N7O3/c1-29(2)11-22(43)41-13-14(4-5-19(29)41)27-40-24(25-26(36)38-12-20(32)42(25)27)23-17(31)8-15(9-18(23)45-3)28(44)39-21-10-16(6-7-37-21)30(33,34)35/h6-10,12,14,19H,4-5,11,13H2,1-3H3,(H2,36,38)(H,37,39,44)/t14-,19+/m1/s1
• InChIKey: AAROYIYVRWMILB-KUHUBIRLSA-N
• XLogP: 5.44
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.59
LogP ≤ 5	5.44
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-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121457440) is 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc([C@@H]2CC[C@@H]3N(C2)C(=O)CC3(C)C)n2c(F)cnc(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-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is AAROYIYVRWMILB-KUHUBIRLSA-N. The full InChI is InChI=1S/C30H28F5N7O3/c1-29(2)11-22(43)41-13-14(4-5-19(29)41)27-40-24(25-26(36)38-12-20(32)42(25)27)23-17(31)8-15(9-18(23)45-3)28(44)39-21-10-16(6-7-37-21)30(33,34)35/h6-10,12,14,19H,4-5,11,13H2,1-3H3,(H2,36,38)(H,37,39,44)/t14-,19+/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-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 629.59 g/mol, XLogP of 5.44, 5 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-amino-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121457440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).