4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide

C23H15BrF2N6O — CID 118537106

IUPAC4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4ccc(Br)cc4F)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H15BrF2N6O/c1-31-11-17(22(30-31)13-2-5-15(25)6-3-13)19-8-9-21-27-20(12-32(21)29-19)28-23(33)16-7-4-14(24)10-18(16)26/h2-12H,1H3,(H,28,33)
InChIKeyJBQBVNIVYJZNGM-UHFFFAOYSA-N
MW509.31 g/mol
LogP5.09
Rot. Bonds4

About 4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide

4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide (PubChem CID 118537106) has the molecular formula C23H15BrF2N6O and a molecular weight of 509.31 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide
PubChem CID118537106
Molecular FormulaC23H15BrF2N6O
Molecular Weight509.31 g/mol
Exact Mass508.05
IUPAC Name4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4ccc(Br)cc4F)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H15BrF2N6O/c1-31-11-17(22(30-31)13-2-5-15(25)6-3-13)19-8-9-21-27-20(12-32(21)29-19)28-23(33)16-7-4-14(24)10-18(16)26/h2-12H,1H3,(H,28,33)
InChIKeyJBQBVNIVYJZNGM-UHFFFAOYSA-N
XLogP5.09
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.31
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide?
The IUPAC name of 4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide (CID 118537106) is 4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide is Cn1cc(-c2ccc3nc(NC(=O)c4ccc(Br)cc4F)cn3n2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide?
The InChIKey is JBQBVNIVYJZNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF2N6O/c1-31-11-17(22(30-31)13-2-5-15(25)6-3-13)19-8-9-21-27-20(12-32(21)29-19)28-23(33)16-7-4-14(24)10-18(16)26/h2-12H,1H3,(H,28,33).
What are the key properties of 4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide?
4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide has a molecular weight of 509.31 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]benzamide is sourced from PubChem (CID 118537106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).