6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

C27H23FN4O4S — CID 172528487

About 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 172528487) has the molecular formula C27H23FN4O4S and a molecular weight of 518.57 g/mol. Its IUPAC name is 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
• PubChem CID: 172528487
• Molecular Formula: C27H23FN4O4S
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.14
• IUPAC Name: 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
• SMILES: NCc1ccc2cc(C(=O)O)n(Cc3cc(NS(=O)(=O)C(F)c4ccccc4)cc4ccccc34)c2n1
• InChI: InChI=1S/C27H23FN4O4S/c28-25(17-6-2-1-3-7-17)37(35,36)31-22-12-18-8-4-5-9-23(18)20(13-22)16-32-24(27(33)34)14-19-10-11-21(15-29)30-26(19)32/h1-14,25,31H,15-16,29H2,(H,33,34)
• InChIKey: VBNKQTFXEFEYJU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 127.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?

The IUPAC name of 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 172528487) is 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?

The canonical SMILES for 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is NCc1ccc2cc(C(=O)O)n(Cc3cc(NS(=O)(=O)C(F)c4ccccc4)cc4ccccc34)c2n1.

What is the InChIKey of 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?

The InChIKey is VBNKQTFXEFEYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4S/c28-25(17-6-2-1-3-7-17)37(35,36)31-22-12-18-8-4-5-9-23(18)20(13-22)16-32-24(27(33)34)14-19-10-11-21(15-29)30-26(19)32/h1-14,25,31H,15-16,29H2,(H,33,34).

What are the key properties of 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?

6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 172528487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).