ethyl 1-[[3-[(1-ethylazetidin-3-yl)oxycarbonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C30H30F3N5O5 — CID 172528559

About ethyl 1-[[3-[(1-ethylazetidin-3-yl)oxycarbonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 1-[[3-[(1-ethylazetidin-3-yl)oxycarbonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528559) has the molecular formula C30H30F3N5O5 and a molecular weight of 597.59 g/mol. Its IUPAC name is ethyl 1-[[3-[(1-ethylazetidin-3-yl)oxycarbonylamino]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-[(1-ethylazetidin-3-yl)oxycarbonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 172528559
• Molecular Formula: C30H30F3N5O5
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.22
• IUPAC Name: ethyl 1-[[3-[(1-ethylazetidin-3-yl)oxycarbonylamino]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(NC(=O)OC2CN(CC)C2)cc2ccccc12
• InChI: InChI=1S/C30H30F3N5O5/c1-3-37-16-23(17-37)43-29(41)36-22-11-18-7-5-6-8-24(18)20(12-22)15-38-25(27(39)42-4-2)13-19-9-10-21(35-26(19)38)14-34-28(40)30(31,32)33/h5-13,23H,3-4,14-17H2,1-2H3,(H,34,40)(H,36,41)
• InChIKey: MSSQOBAHXGMCAG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[(1-ethylazetidin-3-yl)oxycarbonylamino]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-[(1-ethylazetidin-3-yl)oxycarbonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528559) is ethyl 1-[[3-[(1-ethylazetidin-3-yl)oxycarbonylamino]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-[(1-ethylazetidin-3-yl)oxycarbonylamino]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-[(1-ethylazetidin-3-yl)oxycarbonylamino]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(NC(=O)OC2CN(CC)C2)cc2ccccc12.

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

The InChIKey is MSSQOBAHXGMCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O5/c1-3-37-16-23(17-37)43-29(41)36-22-11-18-7-5-6-8-24(18)20(12-22)15-38-25(27(39)42-4-2)13-19-9-10-21(35-26(19)38)14-34-28(40)30(31,32)33/h5-13,23H,3-4,14-17H2,1-2H3,(H,34,40)(H,36,41).

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

ethyl 1-[[3-[(1-ethylazetidin-3-yl)oxycarbonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 597.59 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-[(1-ethylazetidin-3-yl)oxycarbonylamino]naphthalen-1-yl]methyl]-6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).