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

C30H29F4N7O3 — CID 90283398

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

4-[3-[(6R,8aS)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283398) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(6R,8aS)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 90283398
• Molecular Formula: C30H29F4N7O3
• Molecular Weight: 611.60 g/mol
• Exact Mass: 611.23
• IUPAC Name: 4-[3-[(6R,8aS)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[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]3CC(C)(C)C(=O)N3C2)n2ccnc(N)c12
• InChI: InChI=1S/C30H29F4N7O3/c1-29(2)13-18-5-4-15(14-41(18)28(29)43)26-39-23(24-25(35)37-8-9-40(24)26)22-19(31)10-16(11-20(22)44-3)27(42)38-21-12-17(6-7-36-21)30(32,33)34/h6-12,15,18H,4-5,13-14H2,1-3H3,(H2,35,37)(H,36,38,42)/t15-,18+/m1/s1
• InChIKey: WAZCMVGTIAJNLF-QAPCUYQASA-N
• XLogP: 5.30
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(6R,8aS)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283398) is 4-[3-[(6R,8aS)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[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)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[3-[(6R,8aS)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[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]3CC(C)(C)C(=O)N3C2)n2ccnc(N)c12.

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

The InChIKey is WAZCMVGTIAJNLF-QAPCUYQASA-N. The full InChI is InChI=1S/C30H29F4N7O3/c1-29(2)13-18-5-4-15(14-41(18)28(29)43)26-39-23(24-25(35)37-8-9-40(24)26)22-19(31)10-16(11-20(22)44-3)27(42)38-21-12-17(6-7-36-21)30(32,33)34/h6-12,15,18H,4-5,13-14H2,1-3H3,(H2,35,37)(H,36,38,42)/t15-,18+/m1/s1.

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

4-[3-[(6R,8aS)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 611.60 g/mol, XLogP of 5.30, 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)-2,2-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).