4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride

C21H28Cl2FN5O2S — CID 138558616

IUPAC4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride
SMILESCc1cc2c(nn1)c(Cc1ccc(S(=O)(=O)N(C)C)cc1)c(C)n2C/C(F)=C/CN.Cl.Cl
InChIInChI=1S/C21H26FN5O2S.2ClH/c1-14-11-20-21(25-24-14)19(15(2)27(20)13-17(22)9-10-23)12-16-5-7-18(8-6-16)30(28,29)26(3)4;;/h5-9,11H,10,12-13,23H2,1-4H3;2*1H/b17-9-;;
InChIKeyPUVVWCFXUNNSFA-OGJWMQTISA-N
MW504.46 g/mol
LogP3.54
Rot. Bonds7

About 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride

4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride (PubChem CID 138558616) has the molecular formula C21H28Cl2FN5O2S and a molecular weight of 504.46 g/mol. Its IUPAC name is 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride
PubChem CID138558616
Molecular FormulaC21H28Cl2FN5O2S
Molecular Weight504.46 g/mol
Exact Mass503.13
IUPAC Name4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride
SMILESCc1cc2c(nn1)c(Cc1ccc(S(=O)(=O)N(C)C)cc1)c(C)n2C/C(F)=C/CN.Cl.Cl
InChIInChI=1S/C21H26FN5O2S.2ClH/c1-14-11-20-21(25-24-14)19(15(2)27(20)13-17(22)9-10-23)12-16-5-7-18(8-6-16)30(28,29)26(3)4;;/h5-9,11H,10,12-13,23H2,1-4H3;2*1H/b17-9-;;
InChIKeyPUVVWCFXUNNSFA-OGJWMQTISA-N
XLogP3.54
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride?
The IUPAC name of 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) is 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride is Cc1cc2c(nn1)c(Cc1ccc(S(=O)(=O)N(C)C)cc1)c(C)n2C/C(F)=C/CN.Cl.Cl.
What is the InChIKey of 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride?
The InChIKey is PUVVWCFXUNNSFA-OGJWMQTISA-N. The full InChI is InChI=1S/C21H26FN5O2S.2ClH/c1-14-11-20-21(25-24-14)19(15(2)27(20)13-17(22)9-10-23)12-16-5-7-18(8-6-16)30(28,29)26(3)4;;/h5-9,11H,10,12-13,23H2,1-4H3;2*1H/b17-9-;;.
What are the key properties of 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride?
4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride has a molecular weight of 504.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride is sourced from PubChem (CID 138558616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).