4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide

C46H45F3N6O6 — CID 90304323

IUPAC4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOCCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N(Cc3ccc(OC)cc3OC)c3ccccc3)c12
InChIInChI=1S/C46H45F3N6O6/c1-58-22-23-61-39-24-29(45(57)51-33-9-7-8-32(25-33)46(47,48)49)14-18-37(39)41-42-44(50-20-21-53(42)43(52-41)31-12-15-35-16-19-40(56)54(35)28-31)55(34-10-5-4-6-11-34)27-30-13-17-36(59-2)26-38(30)60-3/h4-11,13-14,17-18,20-21,24-26,31,35H,12,15-16,19,22-23,27-28H2,1-3H3,(H,51,57)/t31-,35+/m1/s1
InChIKeyUYFGAWDMBCYYRM-NQVJXQQZSA-N
MW834.90 g/mol
LogP8.92
Rot. Bonds14

About 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide

4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 90304323) has the molecular formula C46H45F3N6O6 and a molecular weight of 834.90 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID90304323
Molecular FormulaC46H45F3N6O6
Molecular Weight834.90 g/mol
Exact Mass834.34
IUPAC Name4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOCCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N(Cc3ccc(OC)cc3OC)c3ccccc3)c12
InChIInChI=1S/C46H45F3N6O6/c1-58-22-23-61-39-24-29(45(57)51-33-9-7-8-32(25-33)46(47,48)49)14-18-37(39)41-42-44(50-20-21-53(42)43(52-41)31-12-15-35-16-19-40(56)54(35)28-31)55(34-10-5-4-6-11-34)27-30-13-17-36(59-2)26-38(30)60-3/h4-11,13-14,17-18,20-21,24-26,31,35H,12,15-16,19,22-23,27-28H2,1-3H3,(H,51,57)/t31-,35+/m1/s1
InChIKeyUYFGAWDMBCYYRM-NQVJXQQZSA-N
XLogP8.92
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.90
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 90304323) is 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide is COCCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N(Cc3ccc(OC)cc3OC)c3ccccc3)c12.
What is the InChIKey of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UYFGAWDMBCYYRM-NQVJXQQZSA-N. The full InChI is InChI=1S/C46H45F3N6O6/c1-58-22-23-61-39-24-29(45(57)51-33-9-7-8-32(25-33)46(47,48)49)14-18-37(39)41-42-44(50-20-21-53(42)43(52-41)31-12-15-35-16-19-40(56)54(35)28-31)55(34-10-5-4-6-11-34)27-30-13-17-36(59-2)26-38(30)60-3/h4-11,13-14,17-18,20-21,24-26,31,35H,12,15-16,19,22-23,27-28H2,1-3H3,(H,51,57)/t31-,35+/m1/s1.
What are the key properties of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 834.90 g/mol, XLogP of 8.92, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[N-[(2,4-dimethoxyphenyl)methyl]anilino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 90304323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).