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

C23H27FN4O5S — CID 138558922

IUPAC[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)c2ncccc2n1CC(F)=CCNC(=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)
InChIKeyFAUHLOVLNONLLL-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.05
Rot. Bonds9

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

[4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid (PubChem CID 138558922) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is [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[4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid
PubChem CID138558922
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name[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)c2ncccc2n1CC(F)=CCNC(=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)
InChIKeyFAUHLOVLNONLLL-UHFFFAOYSA-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 [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 [4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid (CID 138558922) is [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 [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 [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)c2ncccc2n1CC(F)=CCNC(=O)O.
What is the InChIKey of [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-UHFFFAOYSA-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).
What are the key properties of [4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamic acid?
[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 [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 138558922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).