1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea

C20H29FN6O3S — CID 137403939

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea
SMILESCNCCNc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)cnn1
InChIInChI=1S/C20H29FN6O3S/c1-12(2)16-8-14(21)9-17(13(3)4)19(16)25-20(28)27-31(29,30)15-10-18(26-24-11-15)23-7-6-22-5/h8-13,22H,6-7H2,1-5H3,(H,23,26)(H2,25,27,28)
InChIKeyHJROTDCGFIFNFX-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.00
Rot. Bonds9

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea (PubChem CID 137403939) has the molecular formula C20H29FN6O3S and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea
PubChem CID137403939
Molecular FormulaC20H29FN6O3S
Molecular Weight452.56 g/mol
Exact Mass452.20
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea
SMILESCNCCNc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)cnn1
InChIInChI=1S/C20H29FN6O3S/c1-12(2)16-8-14(21)9-17(13(3)4)19(16)25-20(28)27-31(29,30)15-10-18(26-24-11-15)23-7-6-22-5/h8-13,22H,6-7H2,1-5H3,(H,23,26)(H2,25,27,28)
InChIKeyHJROTDCGFIFNFX-UHFFFAOYSA-N
XLogP3.00
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea (CID 137403939) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea is CNCCNc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)cnn1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea?
The InChIKey is HJROTDCGFIFNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O3S/c1-12(2)16-8-14(21)9-17(13(3)4)19(16)25-20(28)27-31(29,30)15-10-18(26-24-11-15)23-7-6-22-5/h8-13,22H,6-7H2,1-5H3,(H,23,26)(H2,25,27,28).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea has a molecular weight of 452.56 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(methylamino)ethylamino]pyridazin-4-yl]sulfonylurea is sourced from PubChem (CID 137403939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).