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

C21H26FN5O2S — CID 130336002

IUPAC4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc2c(nn1)c(Cc1ccc(S(=O)(=O)N(C)C)cc1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C21H26FN5O2S/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/b17-9-
InChIKeyMXPFPFGRIOXRSC-MFOYZWKCSA-N
MW431.54 g/mol
LogP2.70
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

4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130336002) has the molecular formula C21H26FN5O2S and a molecular weight of 431.54 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.

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
PubChem CID130336002
Molecular FormulaC21H26FN5O2S
Molecular Weight431.54 g/mol
Exact Mass431.18
IUPAC Name4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc2c(nn1)c(Cc1ccc(S(=O)(=O)N(C)C)cc1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C21H26FN5O2S/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/b17-9-
InChIKeyMXPFPFGRIOXRSC-MFOYZWKCSA-N
XLogP2.70
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
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 (CID 130336002) is 4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide.
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?
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 is Cc1cc2c(nn1)c(Cc1ccc(S(=O)(=O)N(C)C)cc1)c(C)n2C/C(F)=C/CN.
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?
The InChIKey is MXPFPFGRIOXRSC-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H26FN5O2S/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/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?
4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 431.54 g/mol, XLogP of 2.70, 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 is sourced from PubChem (CID 130336002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).