tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate

C37H40F3N5O5 — CID 142473656

About tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 142473656) has the molecular formula C37H40F3N5O5 and a molecular weight of 691.75 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate
• PubChem CID: 142473656
• Molecular Formula: C37H40F3N5O5
• Molecular Weight: 691.75 g/mol
• Exact Mass: 691.30
• IUPAC Name: tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate
• SMILES: CN(Cc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H40F3N5O5/c1-34(2,3)50-33(49)44(4)20-24-9-5-6-10-25(24)21-45(32(48)36(14-8-15-36)37(38,39)40)22-29(46)42-27-13-12-23-18-35(19-26(23)17-27)28-11-7-16-41-30(28)43-31(35)47/h5-7,9-13,16-17H,8,14-15,18-22H2,1-4H3,(H,42,46)(H,41,43,47)
• InChIKey: JMJBDAWMJGZFDD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.75
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate (CID 142473656) is tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate is CN(Cc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CCC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate?

The InChIKey is JMJBDAWMJGZFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N5O5/c1-34(2,3)50-33(49)44(4)20-24-9-5-6-10-25(24)21-45(32(48)36(14-8-15-36)37(38,39)40)22-29(46)42-27-13-12-23-18-35(19-26(23)17-27)28-11-7-16-41-30(28)43-31(35)47/h5-7,9-13,16-17H,8,14-15,18-22H2,1-4H3,(H,42,46)(H,41,43,47).

What are the key properties of tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate?

tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 691.75 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[[2-[[[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 142473656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).