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

C35H37F2N5O4S — CID 172528485

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

[1-(2,2-difluoroethyl)piperidin-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528485) has the molecular formula C35H37F2N5O4S and a molecular weight of 661.78 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 172528485
• Molecular Formula: C35H37F2N5O4S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.25
• IUPAC Name: [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: NCc1ccc2cc(C(=O)OCC3CCN(CC(F)F)CC3)n(Cc3cc(NS(=O)(=O)Cc4ccccc4)cc4ccccc34)c2n1
• InChI: InChI=1S/C35H37F2N5O4S/c36-33(37)21-41-14-12-24(13-15-41)22-46-35(43)32-18-27-10-11-29(19-38)39-34(27)42(32)20-28-17-30(16-26-8-4-5-9-31(26)28)40-47(44,45)23-25-6-2-1-3-7-25/h1-11,16-18,24,33,40H,12-15,19-23,38H2
• InChIKey: MGEYPEKHRRRSSL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528485) is [1-(2,2-difluoroethyl)piperidin-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 [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is NCc1ccc2cc(C(=O)OCC3CCN(CC(F)F)CC3)n(Cc3cc(NS(=O)(=O)Cc4ccccc4)cc4ccccc34)c2n1.

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

The InChIKey is MGEYPEKHRRRSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N5O4S/c36-33(37)21-41-14-12-24(13-15-41)22-46-35(43)32-18-27-10-11-29(19-38)39-34(27)42(32)20-28-17-30(16-26-8-4-5-9-31(26)28)40-47(44,45)23-25-6-2-1-3-7-25/h1-11,16-18,24,33,40H,12-15,19-23,38H2.

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

[1-(2,2-difluoroethyl)piperidin-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 661.78 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,2-difluoroethyl)piperidin-4-yl]methyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).