4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide

C28H28FN7O2 — CID 123821634

IUPAC4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(-c2cnc3c(N(C)Cc4ccn[nH]4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC(C)C
InChIInChI=1S/C28H28FN7O2/c1-17(2)32-28(37)23-9-8-19(12-18(23)3)25-15-30-27-24(35(4)16-21-10-11-31-33-21)14-26(34-36(25)27)38-22-7-5-6-20(29)13-22/h5-15,17H,16H2,1-4H3,(H,31,33)(H,32,37)
InChIKeyFQORYZPMVMJGML-UHFFFAOYSA-N
MW513.58 g/mol
LogP5.13
Rot. Bonds8

About 4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide

4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide (PubChem CID 123821634) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide
PubChem CID123821634
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(-c2cnc3c(N(C)Cc4ccn[nH]4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC(C)C
InChIInChI=1S/C28H28FN7O2/c1-17(2)32-28(37)23-9-8-19(12-18(23)3)25-15-30-27-24(35(4)16-21-10-11-31-33-21)14-26(34-36(25)27)38-22-7-5-6-20(29)13-22/h5-15,17H,16H2,1-4H3,(H,31,33)(H,32,37)
InChIKeyFQORYZPMVMJGML-UHFFFAOYSA-N
XLogP5.13
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Bay-1217389
CID 78320750
Mbm-55
CID 137636872
N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137797033
2-(2,6-Difluoro-4-Methoxyphenyl)-1-(4-{4-[(3-Methyl-1h-Pyrazol-5-Yl)amino]pyrrolo[2,1-F][1,2,4]triazin-2-Yl}piperazin-1-Yl)ethanone
CID 49859752
N-Cyclopropyl-2-Methyl-4-(7-{[2-(Morpholin-4-Yl)ethyl]amino}-5-Phenoxypyrazolo[1,5-A]pyrimidin-3-Yl)benzamide
CID 90176196
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 156340524
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 52934379
N-[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-fluorobenzamide
CID 57708566
N-cyclopropyl-4-[6-(3-fluoro-4-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735277
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
5-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-2-methyl-3H-isoindol-1-one
CID 102593934

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide (CID 123821634) is 4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide is Cc1cc(-c2cnc3c(N(C)Cc4ccn[nH]4)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC(C)C.
What is the InChIKey of 4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is FQORYZPMVMJGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-17(2)32-28(37)23-9-8-19(12-18(23)3)25-15-30-27-24(35(4)16-21-10-11-31-33-21)14-26(34-36(25)27)38-22-7-5-6-20(29)13-22/h5-15,17H,16H2,1-4H3,(H,31,33)(H,32,37).
What are the key properties of 4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide?
4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 513.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluorophenoxy)-8-[methyl(1H-pyrazol-5-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 123821634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).