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

C20H22F2N4O2S — CID 130302805

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ncc(F)cc2n1C/C(F)=C/CN
InChIInChI=1S/C20H22F2N4O2S/c1-13-19(14-5-4-6-17(9-14)29(27,28)25(2)3)20-18(10-16(22)11-24-20)26(13)12-15(21)7-8-23/h4-7,9-11H,8,12,23H2,1-3H3/b15-7-
InChIKeyGTWOFLYRSQOOCV-CHHVJCJISA-N
MW420.49 g/mol
LogP3.21
Rot. Bonds6

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

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130302805) has the molecular formula C20H22F2N4O2S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID130302805
Molecular FormulaC20H22F2N4O2S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ncc(F)cc2n1C/C(F)=C/CN
InChIInChI=1S/C20H22F2N4O2S/c1-13-19(14-5-4-6-17(9-14)29(27,28)25(2)3)20-18(10-16(22)11-24-20)26(13)12-15(21)7-8-23/h4-7,9-11H,8,12,23H2,1-3H3/b15-7-
InChIKeyGTWOFLYRSQOOCV-CHHVJCJISA-N
XLogP3.21
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (CID 130302805) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ncc(F)cc2n1C/C(F)=C/CN.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GTWOFLYRSQOOCV-CHHVJCJISA-N. The full InChI is InChI=1S/C20H22F2N4O2S/c1-13-19(14-5-4-6-17(9-14)29(27,28)25(2)3)20-18(10-16(22)11-24-20)26(13)12-15(21)7-8-23/h4-7,9-11H,8,12,23H2,1-3H3/b15-7-.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130302805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).