morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone

C28H23F3N6O2 — CID 144821614

IUPACmorpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
SMILESC=Nc1[nH]ccc1/C(C#Cc1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nn12)=C(\C)C(F)(F)F
InChIInChI=1S/C28H23F3N6O2/c1-18(28(29,30)31)22(23-11-12-33-26(23)32-2)8-7-21-17-34-25-10-9-24(35-37(21)25)19-3-5-20(6-4-19)27(38)36-13-15-39-16-14-36/h3-6,9-12,17,33H,2,13-16H2,1H3/b22-18+
InChIKeyDVOMWZPMWNRHME-RELWKKBWSA-N
MW532.53 g/mol
LogP4.92
Rot. Bonds4

About morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone

morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone (PubChem CID 144821614) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
PubChem CID144821614
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Namemorpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
SMILESC=Nc1[nH]ccc1/C(C#Cc1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nn12)=C(\C)C(F)(F)F
InChIInChI=1S/C28H23F3N6O2/c1-18(28(29,30)31)22(23-11-12-33-26(23)32-2)8-7-21-17-34-25-10-9-24(35-37(21)25)19-3-5-20(6-4-19)27(38)36-13-15-39-16-14-36/h3-6,9-12,17,33H,2,13-16H2,1H3/b22-18+
InChIKeyDVOMWZPMWNRHME-RELWKKBWSA-N
XLogP4.92
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ponatinib
CID 24826799
Ponatinib Hydrochloride
CID 46908927
Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-(1-piperazinylmethyl)-3-(trifluoromethyl)phenyl)-
CID 24826880
N-cyclopropyl-4-(8-((tetrahydro-2H-pyran-4-yl)methylamino)-6-(1,1,1-trifluoro-2-methylpropan-2-ylamino)imidazo(1,2-b)pyridazin-3-yl)benzamide
CID 66603863
(6~{r})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480563
(6~{s})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480564
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58945732
US10399985, Example 31
CID 118278223
N-{4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methylbenzamide
CID 46837380
US10774086, Example 25
CID 134551606
US10774086, Example 26
CID 139465943
N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 155214263

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The IUPAC name of morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone (CID 144821614) is morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The canonical SMILES for morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone is C=Nc1[nH]ccc1/C(C#Cc1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nn12)=C(\C)C(F)(F)F.
What is the InChIKey of morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The InChIKey is DVOMWZPMWNRHME-RELWKKBWSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-18(28(29,30)31)22(23-11-12-33-26(23)32-2)8-7-21-17-34-25-10-9-24(35-37(21)25)19-3-5-20(6-4-19)27(38)36-13-15-39-16-14-36/h3-6,9-12,17,33H,2,13-16H2,1H3/b22-18+.
What are the key properties of morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone has a molecular weight of 532.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-[3-[(E)-5,5,5-trifluoro-4-methyl-3-[2-(methylideneamino)-1H-pyrrol-3-yl]pent-3-en-1-ynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone is sourced from PubChem (CID 144821614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).