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

C27H35FN4O5S — CID 130335995

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

tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate (PubChem CID 130335995) has the molecular formula C27H35FN4O5S and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)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-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
• PubChem CID: 130335995
• Molecular Formula: C27H35FN4O5S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.23
• IUPAC Name: tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
• SMILES: CC(O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncccc2n1C/C(F)=C/CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H35FN4O5S/c1-18(33)25-22(16-19-9-11-21(12-10-19)38(35,36)31(5)6)24-23(8-7-14-29-24)32(25)17-20(28)13-15-30-26(34)37-27(2,3)4/h7-14,18,33H,15-17H2,1-6H3,(H,30,34)/b20-13-
• InChIKey: JDWVXXQTYBPUGH-MOSHPQCFSA-N
• XLogP: 4.31
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.31
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-(1-hydroxyethyl)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-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate (CID 130335995) is tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)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-(1-hydroxyethyl)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-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate is CC(O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncccc2n1C/C(F)=C/CNC(=O)OC(C)(C)C.

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

The InChIKey is JDWVXXQTYBPUGH-MOSHPQCFSA-N. The full InChI is InChI=1S/C27H35FN4O5S/c1-18(33)25-22(16-19-9-11-21(12-10-19)38(35,36)31(5)6)24-23(8-7-14-29-24)32(25)17-20(28)13-15-30-26(34)37-27(2,3)4/h7-14,18,33H,15-17H2,1-6H3,(H,30,34)/b20-13-.

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

tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate has a molecular weight of 546.67 g/mol, XLogP of 4.31, 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-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 130335995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).