[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate

C31H27F3N6O4 — CID 167431220

About [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate

[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate (PubChem CID 167431220) has the molecular formula C31H27F3N6O4 and a molecular weight of 604.59 g/mol. Its IUPAC name is [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 167431220
• Molecular Formula: C31H27F3N6O4
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.20
• IUPAC Name: [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate
• SMILES: Cn1c(CN(OC(=O)C(F)(F)F)C(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cc2cnccc21
• InChI: InChI=1S/C31H27F3N6O4/c1-38-24(16-23-17-35-14-13-25(23)38)19-40(44-30(43)31(32,33)34)27(41)20-39-26(22-10-6-3-7-11-22)18-37-28(29(39)42)36-15-12-21-8-4-2-5-9-21/h2-11,13-14,16-18H,12,15,19-20H2,1H3,(H,36,37)
• InChIKey: VJGRHOFWVKUQAN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate (CID 167431220) is [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate is Cn1c(CN(OC(=O)C(F)(F)F)C(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cc2cnccc21.

What is the InChIKey of [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is VJGRHOFWVKUQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O4/c1-38-24(16-23-17-35-14-13-25(23)38)19-40(44-30(43)31(32,33)34)27(41)20-39-26(22-10-6-3-7-11-22)18-37-28(29(39)42)36-15-12-21-8-4-2-5-9-21/h2-11,13-14,16-18H,12,15,19-20H2,1H3,(H,36,37).

What are the key properties of [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate?

[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 604.59 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl-[2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 167431220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).