tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate

C31H36F3N5O6S — CID 146212681

About tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate (PubChem CID 146212681) has the molecular formula C31H36F3N5O6S and a molecular weight of 663.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate
• PubChem CID: 146212681
• Molecular Formula: C31H36F3N5O6S
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.23
• IUPAC Name: tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate
• SMILES: CC(C)N(CCOc1ncc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CCC2)cc1NS(=O)(=O)C(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H36F3N5O6S/c1-17(2)39(29(41)45-30(3,4)5)10-11-44-26-23(37-46(42,43)28(33)34)12-18(15-36-26)19-13-20-22(14-21(19)32)35-16-24-25(20)31(8-7-9-31)27(40)38(24)6/h12-17,28,37H,7-11H2,1-6H3
• InChIKey: IXBMPZAPFNAQBO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate?

The IUPAC name of tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate (CID 146212681) is tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate is CC(C)N(CCOc1ncc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CCC2)cc1NS(=O)(=O)C(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate?

The InChIKey is IXBMPZAPFNAQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O6S/c1-17(2)39(29(41)45-30(3,4)5)10-11-44-26-23(37-46(42,43)28(33)34)12-18(15-36-26)19-13-20-22(14-21(19)32)35-16-24-25(20)31(8-7-9-31)27(40)38(24)6/h12-17,28,37H,7-11H2,1-6H3.

What are the key properties of tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate?

tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 663.72 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-(difluoromethylsulfonylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 146212681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).