sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide

C83H90F3N12NaO13 — CID 160866239

About sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide

sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 160866239) has the molecular formula C83H90F3N12NaO13 and a molecular weight of 1543.69 g/mol. Its IUPAC name is sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 160866239
• Molecular Formula: C83H90F3N12NaO13
• Molecular Weight: 1543.69 g/mol
• Exact Mass: 1542.66
• IUPAC Name: sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: C.C.C.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)cn2cccc12.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12.NCc1cccc(-c2cn3cccc3c(C(=O)Nc3ccccc3CC(=O)O)n2)c1.O=CC(F)(F)F.[Na+].[OH-]
• InChI: InChI=1S/C30H32N4O5.C25H24N4O3.C23H20N4O3.C2HF3O.3CH4.Na.H2O/c1-5-38-26(35)17-22-11-6-7-13-23(22)33-28(36)27-25-14-9-15-34(25)19-24(32-27)21-12-8-10-20(16-21)18-31-29(37)39-30(2,3)4;1-2-32-23(30)14-19-8-3-4-10-20(19)28-25(31)24-22-11-6-12-29(22)16-21(27-24)18-9-5-7-17(13-18)15-26;24-13-15-5-3-7-16(11-15)19-14-27-10-4-9-20(27)22(25-19)23(30)26-18-8-2-1-6-17(18)12-21(28)29;3-2(4,5)1-6;;;;;/h6-16,19H,5,17-18H2,1-4H3,(H,31,37)(H,33,36);3-13,16H,2,14-15,26H2,1H3,(H,28,31);1-11,14H,12-13,24H2,(H,26,30)(H,28,29);1H;3*1H4;;1H2/q;;;;;;;+1;/p-1
• InChIKey: SLDQQTFBVPCPQW-UHFFFAOYSA-M
• XLogP: 12.02
• TPSA: 366.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1543.69
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide (CID 160866239) is sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide is C.C.C.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)cn2cccc12.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12.NCc1cccc(-c2cn3cccc3c(C(=O)Nc3ccccc3CC(=O)O)n2)c1.O=CC(F)(F)F.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is SLDQQTFBVPCPQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32N4O5.C25H24N4O3.C23H20N4O3.C2HF3O.3CH4.Na.H2O/c1-5-38-26(35)17-22-11-6-7-13-23(22)33-28(36)27-25-14-9-15-34(25)19-24(32-27)21-12-8-10-20(16-21)18-31-29(37)39-30(2,3)4;1-2-32-23(30)14-19-8-3-4-10-20(19)28-25(31)24-22-11-6-12-29(22)16-21(27-24)18-9-5-7-17(13-18)15-26;24-13-15-5-3-7-16(11-15)19-14-27-10-4-9-20(27)22(25-19)23(30)26-18-8-2-1-6-17(18)12-21(28)29;3-2(4,5)1-6;;;;;/h6-16,19H,5,17-18H2,1-4H3,(H,31,37)(H,33,36);3-13,16H,2,14-15,26H2,1H3,(H,28,31);1-11,14H,12-13,24H2,(H,26,30)(H,28,29);1H;3*1H4;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 1543.69 g/mol, XLogP of 12.02, 21 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;methane;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 160866239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).