7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine

C23H23FN4O3S — CID 90218012

IUPAC7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C(C)C)cc4OC)c3)cnnc21
InChIInChI=1S/C23H23FN4O3S/c1-5-28-13-25-22-19(12-26-27-23(22)28)15-6-9-20(24)18(10-15)17-8-7-16(11-21(17)31-4)32(29,30)14(2)3/h6-14H,5H2,1-4H3
InChIKeyQHYFCCTYDPRQRM-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.51
Rot. Bonds6

About 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine

7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine (PubChem CID 90218012) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
PubChem CID90218012
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C(C)C)cc4OC)c3)cnnc21
InChIInChI=1S/C23H23FN4O3S/c1-5-28-13-25-22-19(12-26-27-23(22)28)15-6-9-20(24)18(10-15)17-8-7-16(11-21(17)31-4)32(29,30)14(2)3/h6-14H,5H2,1-4H3
InChIKeyQHYFCCTYDPRQRM-UHFFFAOYSA-N
XLogP4.51
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The IUPAC name of 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine (CID 90218012) is 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine.
What is the SMILES notation for 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The canonical SMILES for 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine is CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C(C)C)cc4OC)c3)cnnc21.
What is the InChIKey of 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The InChIKey is QHYFCCTYDPRQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-5-28-13-25-22-19(12-26-27-23(22)28)15-6-9-20(24)18(10-15)17-8-7-16(11-21(17)31-4)32(29,30)14(2)3/h6-14H,5H2,1-4H3.
What are the key properties of 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine has a molecular weight of 454.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 90218012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).