[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid

C23H27FN4O5S — CID 138558919

IUPAC[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid
SMILESCC(O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncccc2n1C/C(F)=C/CNC(=O)O
InChIInChI=1S/C23H27FN4O5S/c1-15(29)22-19(13-16-6-8-18(9-7-16)34(32,33)27(2)3)21-20(5-4-11-25-21)28(22)14-17(24)10-12-26-23(30)31/h4-11,15,26,29H,12-14H2,1-3H3,(H,30,31)/b17-10-
InChIKeyFAUHLOVLNONLLL-YVLHZVERSA-N
MW490.56 g/mol
LogP3.05
Rot. Bonds9

About [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid

[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid (PubChem CID 138558919) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid
PubChem CID138558919
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid
SMILESCC(O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncccc2n1C/C(F)=C/CNC(=O)O
InChIInChI=1S/C23H27FN4O5S/c1-15(29)22-19(13-16-6-8-18(9-7-16)34(32,33)27(2)3)21-20(5-4-11-25-21)28(22)14-17(24)10-12-26-23(30)31/h4-11,15,26,29H,12-14H2,1-3H3,(H,30,31)/b17-10-
InChIKeyFAUHLOVLNONLLL-YVLHZVERSA-N
XLogP3.05
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid?
The IUPAC name of [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid (CID 138558919) is [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid.
What is the SMILES notation for [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid?
The canonical SMILES for [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid is CC(O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncccc2n1C/C(F)=C/CNC(=O)O.
What is the InChIKey of [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid?
The InChIKey is FAUHLOVLNONLLL-YVLHZVERSA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-15(29)22-19(13-16-6-8-18(9-7-16)34(32,33)27(2)3)21-20(5-4-11-25-21)28(22)14-17(24)10-12-26-23(30)31/h4-11,15,26,29H,12-14H2,1-3H3,(H,30,31)/b17-10-.
What are the key properties of [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid?
[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid has a molecular weight of 490.56 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid is sourced from PubChem (CID 138558919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).