ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C30H34F3N5O5S — CID 172528564

About ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528564) has the molecular formula C30H34F3N5O5S and a molecular weight of 633.69 g/mol. Its IUPAC name is ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 172528564
• Molecular Formula: C30H34F3N5O5S
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.22
• IUPAC Name: ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cc2ccc(CNC(=O)C(F)(F)F)nc2n1Cc1cc(NS(=O)(=O)C(C)CCN(C)C)cc2ccccc12
• InChI: InChI=1S/C30H34F3N5O5S/c1-5-43-28(39)26-16-21-10-11-23(17-34-29(40)30(31,32)33)35-27(21)38(26)18-22-15-24(14-20-8-6-7-9-25(20)22)36-44(41,42)19(2)12-13-37(3)4/h6-11,14-16,19,36H,5,12-13,17-18H2,1-4H3,(H,34,40)
• InChIKey: DAJIRCFDTSIHSY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528564) is ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2ccc(CNC(=O)C(F)(F)F)nc2n1Cc1cc(NS(=O)(=O)C(C)CCN(C)C)cc2ccccc12.

What is the InChIKey of ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is DAJIRCFDTSIHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O5S/c1-5-43-28(39)26-16-21-10-11-23(17-34-29(40)30(31,32)33)35-27(21)38(26)18-22-15-24(14-20-8-6-7-9-25(20)22)36-44(41,42)19(2)12-13-37(3)4/h6-11,14-16,19,36H,5,12-13,17-18H2,1-4H3,(H,34,40).

What are the key properties of ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 633.69 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-[4-(dimethylamino)butan-2-ylsulfonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).