[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C33H29F3N6O4S — CID 172528830

About [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528830) has the molecular formula C33H29F3N6O4S and a molecular weight of 662.69 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 172528830
• Molecular Formula: C33H29F3N6O4S
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.19
• IUPAC Name: [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: NCc1ccc2cc(C(=O)OCc3cncn3CC(F)(F)F)n(Cc3cc(NS(=O)(=O)Cc4ccccc4)cc4ccccc34)c2n1
• InChI: InChI=1S/C33H29F3N6O4S/c34-33(35,36)20-41-21-38-16-28(41)18-46-32(43)30-14-24-10-11-26(15-37)39-31(24)42(30)17-25-13-27(12-23-8-4-5-9-29(23)25)40-47(44,45)19-22-6-2-1-3-7-22/h1-14,16,21,40H,15,17-20,37H2
• InChIKey: BITLLXMBKGYXSK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 134.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528830) is [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is NCc1ccc2cc(C(=O)OCc3cncn3CC(F)(F)F)n(Cc3cc(NS(=O)(=O)Cc4ccccc4)cc4ccccc34)c2n1.

What is the InChIKey of [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is BITLLXMBKGYXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O4S/c34-33(35,36)20-41-21-38-16-28(41)18-46-32(43)30-14-24-10-11-26(15-37)39-31(24)42(30)17-25-13-27(12-23-8-4-5-9-29(23)25)40-47(44,45)19-22-6-2-1-3-7-22/h1-14,16,21,40H,15,17-20,37H2.

What are the key properties of [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 662.69 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).