[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide

C45H40F8IN11O4 — CID 160993883

IUPAC[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide
SMILESC[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCc1ccccn1.I
InChIInChI=1S/C26H22F4N6O3.C19H17F4N5O.HI/c1-16-13-34(10-11-35(16)25(38)39-15-19-4-2-3-9-31-19)24(37)22-14-36-23(32-22)20(26(28,29)30)12-21(33-36)17-5-7-18(27)8-6-17;1-11-9-27(7-6-24-11)18(29)16-10-28-17(25-16)14(19(21,22)23)8-15(26-28)12-2-4-13(20)5-3-12;/h2-9,12,14,16H,10-11,13,15H2,1H3;2-5,8,10-11,24H,6-7,9H2,1H3;1H/t16-;11-;/m00./s1
InChIKeyPNNHSLADEZDADZ-HHLILFFCSA-N
MW1077.78 g/mol
LogP8.04
Rot. Bonds6

About [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide

[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide (PubChem CID 160993883) has the molecular formula C45H40F8IN11O4 and a molecular weight of 1077.78 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide
PubChem CID160993883
Molecular FormulaC45H40F8IN11O4
Molecular Weight1077.78 g/mol
Exact Mass1077.22
IUPAC Name[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide
SMILESC[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCc1ccccn1.I
InChIInChI=1S/C26H22F4N6O3.C19H17F4N5O.HI/c1-16-13-34(10-11-35(16)25(38)39-15-19-4-2-3-9-31-19)24(37)22-14-36-23(32-22)20(26(28,29)30)12-21(33-36)17-5-7-18(27)8-6-17;1-11-9-27(7-6-24-11)18(29)16-10-28-17(25-16)14(19(21,22)23)8-15(26-28)12-2-4-13(20)5-3-12;/h2-9,12,14,16H,10-11,13,15H2,1H3;2-5,8,10-11,24H,6-7,9H2,1H3;1H/t16-;11-;/m00./s1
InChIKeyPNNHSLADEZDADZ-HHLILFFCSA-N
XLogP8.04
TPSA155.46 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.78
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
CID 155567301
ethyl 2-[[5-[5-[(3S)-4-[1-[(1R)-1-(3,4-difluorophenyl)-2-phenylmethoxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]amino]acetate
CID 68043653
Benzyl 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 68444934
Benzyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperazine-1-carboxylate
CID 117990737
benzyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 117990751
benzyl N-[1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 117991084
pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 117991163
pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 117991173
benzyl (2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 117991179
benzyl (2S)-4-[6-(4-fluorophenyl)-7-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 117991223
N-[6-[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 118616446
benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 122646570

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide?
The IUPAC name of [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide (CID 160993883) is [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide?
The canonical SMILES for [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide is C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCc1ccccn1.I.
What is the InChIKey of [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide?
The InChIKey is PNNHSLADEZDADZ-HHLILFFCSA-N. The full InChI is InChI=1S/C26H22F4N6O3.C19H17F4N5O.HI/c1-16-13-34(10-11-35(16)25(38)39-15-19-4-2-3-9-31-19)24(37)22-14-36-23(32-22)20(26(28,29)30)12-21(33-36)17-5-7-18(27)8-6-17;1-11-9-27(7-6-24-11)18(29)16-10-28-17(25-16)14(19(21,22)23)8-15(26-28)12-2-4-13(20)5-3-12;/h2-9,12,14,16H,10-11,13,15H2,1H3;2-5,8,10-11,24H,6-7,9H2,1H3;1H/t16-;11-;/m00./s1.
What are the key properties of [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide?
[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide has a molecular weight of 1077.78 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 160993883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).