lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide

C82H86BBrF4LiN21O14 — CID 160605646

About lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide

lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide (PubChem CID 160605646) has the molecular formula C82H86BBrF4LiN21O14 and a molecular weight of 1763.37 g/mol. Its IUPAC name is lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide.

Molecular Properties

• Compound Name: lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide
• PubChem CID: 160605646
• Molecular Formula: C82H86BBrF4LiN21O14
• Molecular Weight: 1763.37 g/mol
• Exact Mass: 1761.60
• IUPAC Name: lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)cn1.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)OC)c(F)c3)n2)cn1.COC(=O)c1ccc(-c2nc(-c3cn[nH]c3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.N[C@H](CO)c1ccccc1.[Li+].[OH-]
• InChI: InChI=1S/C17H16FN5O2.C16H14FN5O2.C15H12FN5O2.C14H23BN2O4.C12H9BrFN3O2.C8H11NO.Li.H2O/c1-3-23-9-11(7-21-23)14-8-20-16(19)15(22-14)10-4-5-12(13(18)6-10)17(24)25-2;1-2-22-8-10(6-20-22)13-7-19-15(18)14(21-13)9-3-4-11(16(23)24)12(17)5-9;1-23-15(22)10-3-2-8(4-11(10)16)13-14(17)18-7-12(21-13)9-5-19-20-6-9;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10;9-8(6-10)7-4-2-1-3-5-7;;/h4-9H,3H2,1-2H3,(H2,19,20);3-8H,2H2,1H3,(H2,18,19)(H,23,24);2-7H,1H3,(H2,17,18)(H,19,20);8-9H,1-7H3;2-5H,1H3,(H2,15,16);1-5,8,10H,6,9H2;;1H2/q;;;;;;+1;/p-1/t;;;;;8-;;/m.....1../s1
• InChIKey: REVJMURLRXPJBV-GXICFIHFSA-M
• XLogP: 8.91
• TPSA: 526.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1763.37
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide?

The IUPAC name of lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide (CID 160605646) is lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide.

What is the SMILES notation for lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide?

The canonical SMILES for lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)cn1.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)OC)c(F)c3)n2)cn1.COC(=O)c1ccc(-c2nc(-c3cn[nH]c3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.N[C@H](CO)c1ccccc1.[Li+].[OH-].

What is the InChIKey of lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide?

The InChIKey is REVJMURLRXPJBV-GXICFIHFSA-M. The full InChI is InChI=1S/C17H16FN5O2.C16H14FN5O2.C15H12FN5O2.C14H23BN2O4.C12H9BrFN3O2.C8H11NO.Li.H2O/c1-3-23-9-11(7-21-23)14-8-20-16(19)15(22-14)10-4-5-12(13(18)6-10)17(24)25-2;1-2-22-8-10(6-20-22)13-7-19-15(18)14(21-13)9-3-4-11(16(23)24)12(17)5-9;1-23-15(22)10-3-2-8(4-11(10)16)13-14(17)18-7-12(21-13)9-5-19-20-6-9;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10;9-8(6-10)7-4-2-1-3-5-7;;/h4-9H,3H2,1-2H3,(H2,19,20);3-8H,2H2,1H3,(H2,18,19)(H,23,24);2-7H,1H3,(H2,17,18)(H,19,20);8-9H,1-7H3;2-5H,1H3,(H2,15,16);1-5,8,10H,6,9H2;;1H2/q;;;;;;+1;/p-1/t;;;;;8-;;/m.....1../s1.

What are the key properties of lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide?

lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide has a molecular weight of 1763.37 g/mol, XLogP of 8.91, 16 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-phenylethanol;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate;hydroxide is sourced from PubChem (CID 160605646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).