3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine

C21H25FN4O — CID 154269715

IUPAC3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine
SMILESCCC(C)C(c1nnc2nc[nH]c2c1-c1cc(F)c(OC)cc1C)C1CC1
InChIInChI=1S/C21H25FN4O/c1-5-11(2)17(13-6-7-13)19-18(20-21(26-25-19)24-10-23-20)14-9-15(22)16(27-4)8-12(14)3/h8-11,13,17H,5-7H2,1-4H3,(H,23,24,26)
InChIKeyQOHHMRBXWUOSRX-UHFFFAOYSA-N
MW368.46 g/mol
LogP5.02
Rot. Bonds6

About 3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine

3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine (PubChem CID 154269715) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine
PubChem CID154269715
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine
SMILESCCC(C)C(c1nnc2nc[nH]c2c1-c1cc(F)c(OC)cc1C)C1CC1
InChIInChI=1S/C21H25FN4O/c1-5-11(2)17(13-6-7-13)19-18(20-21(26-25-19)24-10-23-20)14-9-15(22)16(27-4)8-12(14)3/h8-11,13,17H,5-7H2,1-4H3,(H,23,24,26)
InChIKeyQOHHMRBXWUOSRX-UHFFFAOYSA-N
XLogP5.02
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine?
The IUPAC name of 3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine (CID 154269715) is 3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine.
What is the SMILES notation for 3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine?
The canonical SMILES for 3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine is CCC(C)C(c1nnc2nc[nH]c2c1-c1cc(F)c(OC)cc1C)C1CC1.
What is the InChIKey of 3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine?
The InChIKey is QOHHMRBXWUOSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-5-11(2)17(13-6-7-13)19-18(20-21(26-25-19)24-10-23-20)14-9-15(22)16(27-4)8-12(14)3/h8-11,13,17H,5-7H2,1-4H3,(H,23,24,26).
What are the key properties of 3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine?
3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine has a molecular weight of 368.46 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyl-2-methylbutyl)-4-(5-fluoro-4-methoxy-2-methylphenyl)-5H-imidazo[4,5-c]pyridazine is sourced from PubChem (CID 154269715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).