tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate

C28H37FN4O5S — CID 130336126

About tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate

tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate (PubChem CID 130336126) has the molecular formula C28H37FN4O5S and a molecular weight of 560.69 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
• PubChem CID: 130336126
• Molecular Formula: C28H37FN4O5S
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.25
• IUPAC Name: tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
• SMILES: CN(C)S(=O)(=O)c1ccc(Cc2c(C(C)(C)O)n(C/C(F)=C/CNC(=O)OC(C)(C)C)c3cccnc23)cc1
• InChI: InChI=1S/C28H37FN4O5S/c1-27(2,3)38-26(34)31-16-14-20(29)18-33-23-9-8-15-30-24(23)22(25(33)28(4,5)35)17-19-10-12-21(13-11-19)39(36,37)32(6)7/h8-15,35H,16-18H2,1-7H3,(H,31,34)/b20-14-
• InChIKey: ZDCFUQMXJLOUSO-ZHZULCJRSA-N
• XLogP: 4.48
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate (CID 130336126) is tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate is CN(C)S(=O)(=O)c1ccc(Cc2c(C(C)(C)O)n(C/C(F)=C/CNC(=O)OC(C)(C)C)c3cccnc23)cc1.

What is the InChIKey of tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate?

The InChIKey is ZDCFUQMXJLOUSO-ZHZULCJRSA-N. The full InChI is InChI=1S/C28H37FN4O5S/c1-27(2,3)38-26(34)31-16-14-20(29)18-33-23-9-8-15-30-24(23)22(25(33)28(4,5)35)17-19-10-12-21(13-11-19)39(36,37)32(6)7/h8-15,35H,16-18H2,1-7H3,(H,31,34)/b20-14-.

What are the key properties of tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate?

tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate has a molecular weight of 560.69 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 130336126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).