7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine

C21H18F2N4O2S — CID 90217427

IUPAC7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4F)c3)cnnc21
InChIInChI=1S/C21H18F2N4O2S/c1-3-27-12-24-20-17(11-25-26-21(20)27)13-5-8-18(22)16(9-13)15-7-6-14(10-19(15)23)30(28,29)4-2/h5-12H,3-4H2,1-2H3
InChIKeyWAMORTISASPDPO-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.25
Rot. Bonds5

About 7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine

7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine (PubChem CID 90217427) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
PubChem CID90217427
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4F)c3)cnnc21
InChIInChI=1S/C21H18F2N4O2S/c1-3-27-12-24-20-17(11-25-26-21(20)27)13-5-8-18(22)16(9-13)15-7-6-14(10-19(15)23)30(28,29)4-2/h5-12H,3-4H2,1-2H3
InChIKeyWAMORTISASPDPO-UHFFFAOYSA-N
XLogP4.25
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine?
The IUPAC name of 7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine (CID 90217427) is 7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine.
What is the SMILES notation for 7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine?
The canonical SMILES for 7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine is CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4F)c3)cnnc21.
What is the InChIKey of 7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine?
The InChIKey is WAMORTISASPDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-3-27-12-24-20-17(11-25-26-21(20)27)13-5-8-18(22)16(9-13)15-7-6-14(10-19(15)23)30(28,29)4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of 7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine?
7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine has a molecular weight of 428.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 90217427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).