4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine

C22H27FN4O — CID 18516009

IUPAC4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine
SMILESCCCC(c1nnc(-c2cc(F)c(OC)cc2C)c2[nH]c(CC)nc12)C1CC1
InChIInChI=1S/C22H27FN4O/c1-5-7-14(13-8-9-13)19-21-22(25-18(6-2)24-21)20(27-26-19)15-11-16(23)17(28-4)10-12(15)3/h10-11,13-14H,5-9H2,1-4H3,(H,24,25)
InChIKeyDXZXEVUYJRFPQC-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.33
Rot. Bonds7

About 4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine

4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine (PubChem CID 18516009) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine.

Molecular Properties

Compound Name4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine
PubChem CID18516009
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine
SMILESCCCC(c1nnc(-c2cc(F)c(OC)cc2C)c2[nH]c(CC)nc12)C1CC1
InChIInChI=1S/C22H27FN4O/c1-5-7-14(13-8-9-13)19-21-22(25-18(6-2)24-21)20(27-26-19)15-11-16(23)17(28-4)10-12(15)3/h10-11,13-14H,5-9H2,1-4H3,(H,24,25)
InChIKeyDXZXEVUYJRFPQC-UHFFFAOYSA-N
XLogP5.33
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine?
The IUPAC name of 4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine (CID 18516009) is 4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine.
What is the SMILES notation for 4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine?
The canonical SMILES for 4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine is CCCC(c1nnc(-c2cc(F)c(OC)cc2C)c2[nH]c(CC)nc12)C1CC1.
What is the InChIKey of 4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine?
The InChIKey is DXZXEVUYJRFPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-5-7-14(13-8-9-13)19-21-22(25-18(6-2)24-21)20(27-26-19)15-11-16(23)17(28-4)10-12(15)3/h10-11,13-14H,5-9H2,1-4H3,(H,24,25).
What are the key properties of 4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine?
4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine has a molecular weight of 382.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylbutyl)-2-ethyl-7-(5-fluoro-4-methoxy-2-methylphenyl)-1H-imidazo[4,5-d]pyridazine is sourced from PubChem (CID 18516009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).