4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C37H36F3N7O4 — CID 121455028

IUPAC4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2nccn3c([C@]4(C)CC[C@H]5CCC(=O)N5C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C37H36F3N7O4/c1-36(14-12-26-9-11-30(48)47(26)21-36)35-45-31(22-4-6-23(7-5-22)34(49)44-29-18-25(13-15-41-29)37(38,39)40)32-33(42-16-17-46(32)35)43-20-24-8-10-27(50-2)19-28(24)51-3/h4-8,10,13,15-19,26H,9,11-12,14,20-21H2,1-3H3,(H,42,43)(H,41,44,49)/t26-,36-/m1/s1
InChIKeyJSWCLWMTSKNKQE-SXZDHJFLSA-N
MW699.73 g/mol
LogP6.73
Rot. Bonds9

About 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455028) has the molecular formula C37H36F3N7O4 and a molecular weight of 699.73 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455028
Molecular FormulaC37H36F3N7O4
Molecular Weight699.73 g/mol
Exact Mass699.28
IUPAC Name4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2nccn3c([C@]4(C)CC[C@H]5CCC(=O)N5C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C37H36F3N7O4/c1-36(14-12-26-9-11-30(48)47(26)21-36)35-45-31(22-4-6-23(7-5-22)34(49)44-29-18-25(13-15-41-29)37(38,39)40)32-33(42-16-17-46(32)35)43-20-24-8-10-27(50-2)19-28(24)51-3/h4-8,10,13,15-19,26H,9,11-12,14,20-21H2,1-3H3,(H,42,43)(H,41,44,49)/t26-,36-/m1/s1
InChIKeyJSWCLWMTSKNKQE-SXZDHJFLSA-N
XLogP6.73
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.73
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455028) is 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(CNc2nccn3c([C@]4(C)CC[C@H]5CCC(=O)N5C4)nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JSWCLWMTSKNKQE-SXZDHJFLSA-N. The full InChI is InChI=1S/C37H36F3N7O4/c1-36(14-12-26-9-11-30(48)47(26)21-36)35-45-31(22-4-6-23(7-5-22)34(49)44-29-18-25(13-15-41-29)37(38,39)40)32-33(42-16-17-46(32)35)43-20-24-8-10-27(50-2)19-28(24)51-3/h4-8,10,13,15-19,26H,9,11-12,14,20-21H2,1-3H3,(H,42,43)(H,41,44,49)/t26-,36-/m1/s1.
What are the key properties of 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 699.73 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-6-methyl-3-oxo-1,2,5,7,8,8a-hexahydroindolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).