4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C31H32F3N7O4 — CID 90283511

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C31H32F3N7O4/c1-2-44-13-14-45-23-15-18(30(43)38-24-16-20(9-10-36-24)31(32,33)34)4-7-22(23)26-27-28(35)37-11-12-40(27)29(39-26)19-3-5-21-6-8-25(42)41(21)17-19/h4,7,9-12,15-16,19,21H,2-3,5-6,8,13-14,17H2,1H3,(H2,35,37)(H,36,38,43)/t19-,21+/m1/s1
InChIKeyHBDCZNNTRIHQRA-CTNGQTDRSA-N
MW623.64 g/mol
LogP4.93
Rot. Bonds9

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283511) has the molecular formula C31H32F3N7O4 and a molecular weight of 623.64 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90283511
Molecular FormulaC31H32F3N7O4
Molecular Weight623.64 g/mol
Exact Mass623.25
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C31H32F3N7O4/c1-2-44-13-14-45-23-15-18(30(43)38-24-16-20(9-10-36-24)31(32,33)34)4-7-22(23)26-27-28(35)37-11-12-40(27)29(39-26)19-3-5-21-6-8-25(42)41(21)17-19/h4,7,9-12,15-16,19,21H,2-3,5-6,8,13-14,17H2,1H3,(H2,35,37)(H,36,38,43)/t19-,21+/m1/s1
InChIKeyHBDCZNNTRIHQRA-CTNGQTDRSA-N
XLogP4.93
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.64
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283511) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HBDCZNNTRIHQRA-CTNGQTDRSA-N. The full InChI is InChI=1S/C31H32F3N7O4/c1-2-44-13-14-45-23-15-18(30(43)38-24-16-20(9-10-36-24)31(32,33)34)4-7-22(23)26-27-28(35)37-11-12-40(27)29(39-26)19-3-5-21-6-8-25(42)41(21)17-19/h4,7,9-12,15-16,19,21H,2-3,5-6,8,13-14,17H2,1H3,(H2,35,37)(H,36,38,43)/t19-,21+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 623.64 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).