4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide

C21H24F2N4O2S — CID 130335917

IUPAC4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncc(F)cc2n1C/C(F)=C/CN
InChIInChI=1S/C21H24F2N4O2S/c1-14-19(10-15-4-6-18(7-5-15)30(28,29)26(2)3)21-20(11-17(23)12-25-21)27(14)13-16(22)8-9-24/h4-8,11-12H,9-10,13,24H2,1-3H3/b16-8-
InChIKeyDWWZTEIUFVLJHZ-PXNMLYILSA-N
MW434.51 g/mol
LogP3.14
Rot. Bonds7

About 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide

4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130335917) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID130335917
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncc(F)cc2n1C/C(F)=C/CN
InChIInChI=1S/C21H24F2N4O2S/c1-14-19(10-15-4-6-18(7-5-15)30(28,29)26(2)3)21-20(11-17(23)12-25-21)27(14)13-16(22)8-9-24/h4-8,11-12H,9-10,13,24H2,1-3H3/b16-8-
InChIKeyDWWZTEIUFVLJHZ-PXNMLYILSA-N
XLogP3.14
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride
CID 138558616
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid
CID 130335759
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride
CID 138558613
1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride
CID 138558951
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318972
1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide
CID 130335711
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
CID 135318433
(Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
CID 130340741
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
CID 135318942
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide
CID 130335655
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
(Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
CID 130335762

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 130335917) is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide is Cc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncc(F)cc2n1C/C(F)=C/CN.
What is the InChIKey of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DWWZTEIUFVLJHZ-PXNMLYILSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c1-14-19(10-15-4-6-18(7-5-15)30(28,29)26(2)3)21-20(11-17(23)12-25-21)27(14)13-16(22)8-9-24/h4-8,11-12H,9-10,13,24H2,1-3H3/b16-8-.
What are the key properties of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide?
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 434.51 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130335917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).