lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide

C70H68BrF16LiN8O16 — CID 160971798

About lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide

lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide (PubChem CID 160971798) has the molecular formula C70H68BrF16LiN8O16 and a molecular weight of 1668.17 g/mol. Its IUPAC name is lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide.

Molecular Properties

• Compound Name: lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide
• PubChem CID: 160971798
• Molecular Formula: C70H68BrF16LiN8O16
• Molecular Weight: 1668.17 g/mol
• Exact Mass: 1666.38
• IUPAC Name: lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide
• SMILES: CC(=O)O.CCOC(=O)CBr.CCOC(=O)Cn1ccn2ccc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O.COC(Cn1ccc(-c2ccc(F)c(C(F)(F)F)c2)c1C(=O)O)OC.COC(Cn1ccc(-c2ccc(F)c(C(F)(F)F)c2)c1C(N)=O)OC.N.O=c1[nH]ccn2ccc(-c3ccc(F)c(C(F)(F)F)c3)c12.[Li+].[OH-]
• InChI: InChI=1S/C18H14F4N2O3.C16H16F4N2O3.C16H15F4NO4.C14H8F4N2O.C4H7BrO2.C2H4O2.Li.H3N.H2O/c1-2-27-15(25)10-24-8-7-23-6-5-12(16(23)17(24)26)11-3-4-14(19)13(9-11)18(20,21)22;1-24-13(25-2)8-22-6-5-10(14(22)15(21)23)9-3-4-12(17)11(7-9)16(18,19)20;1-24-13(25-2)8-21-6-5-10(14(21)15(22)23)9-3-4-12(17)11(7-9)16(18,19)20;15-11-2-1-8(7-10(11)14(16,17)18)9-3-5-20-6-4-19-13(21)12(9)20;1-2-7-4(6)3-5;1-2(3)4;;;/h3-9H,2,10H2,1H3;3-7,13H,8H2,1-2H3,(H2,21,23);3-7,13H,8H2,1-2H3,(H,22,23);1-7H,(H,19,21);2-3H2,1H3;1H3,(H,3,4);;1H3;1H2/q;;;;;;+1;;/p-1
• InChIKey: XVEIEYBHBBXCAD-UHFFFAOYSA-M
• XLogP: 11.63
• TPSA: 345.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.17
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide?

The IUPAC name of lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide (CID 160971798) is lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide.

What is the SMILES notation for lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide?

The canonical SMILES for lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide is CC(=O)O.CCOC(=O)CBr.CCOC(=O)Cn1ccn2ccc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O.COC(Cn1ccc(-c2ccc(F)c(C(F)(F)F)c2)c1C(=O)O)OC.COC(Cn1ccc(-c2ccc(F)c(C(F)(F)F)c2)c1C(N)=O)OC.N.O=c1[nH]ccn2ccc(-c3ccc(F)c(C(F)(F)F)c3)c12.[Li+].[OH-].

What is the InChIKey of lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide?

The InChIKey is XVEIEYBHBBXCAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F4N2O3.C16H16F4N2O3.C16H15F4NO4.C14H8F4N2O.C4H7BrO2.C2H4O2.Li.H3N.H2O/c1-2-27-15(25)10-24-8-7-23-6-5-12(16(23)17(24)26)11-3-4-14(19)13(9-11)18(20,21)22;1-24-13(25-2)8-22-6-5-10(14(22)15(21)23)9-3-4-12(17)11(7-9)16(18,19)20;1-24-13(25-2)8-21-6-5-10(14(21)15(22)23)9-3-4-12(17)11(7-9)16(18,19)20;15-11-2-1-8(7-10(11)14(16,17)18)9-3-5-20-6-4-19-13(21)12(9)20;1-2-7-4(6)3-5;1-2(3)4;;;/h3-9H,2,10H2,1H3;3-7,13H,8H2,1-2H3,(H2,21,23);3-7,13H,8H2,1-2H3,(H,22,23);1-7H,(H,19,21);2-3H2,1H3;1H3,(H,3,4);;1H3;1H2/q;;;;;;+1;;/p-1.

What are the key properties of lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide?

lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide has a molecular weight of 1668.17 g/mol, XLogP of 11.63, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetic acid;azane;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide;1-(2,2-dimethoxyethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid;ethyl 2-bromoacetate;ethyl 2-[8-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]acetate;8-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydroxide is sourced from PubChem (CID 160971798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).