(E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid

C30H25F3N4O3 — CID 163841274

IUPAC(E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid
SMILESC/C=C\C(=C(/C)C(F)(F)F)c1ccc2nc(-c3ccc(C)c(NC(=O)c4cccc(/C=C/C(=O)O)c4)c3)cn2n1
InChIInChI=1S/C30H25F3N4O3/c1-4-6-23(19(3)30(31,32)33)24-12-13-27-34-26(17-37(27)36-24)21-11-9-18(2)25(16-21)35-29(40)22-8-5-7-20(15-22)10-14-28(38)39/h4-17H,1-3H3,(H,35,40)(H,38,39)/b6-4-,14-10+,23-19-
InChIKeyOMFGJJHLOFPHLN-ILZGFURFSA-N
MW546.55 g/mol
LogP6.97
Rot. Bonds7

About (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 163841274) has the molecular formula C30H25F3N4O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid
PubChem CID163841274
Molecular FormulaC30H25F3N4O3
Molecular Weight546.55 g/mol
Exact Mass546.19
IUPAC Name(E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid
SMILESC/C=C\C(=C(/C)C(F)(F)F)c1ccc2nc(-c3ccc(C)c(NC(=O)c4cccc(/C=C/C(=O)O)c4)c3)cn2n1
InChIInChI=1S/C30H25F3N4O3/c1-4-6-23(19(3)30(31,32)33)24-12-13-27-34-26(17-37(27)36-24)21-11-9-18(2)25(16-21)35-29(40)22-8-5-7-20(15-22)10-14-28(38)39/h4-17H,1-3H3,(H,35,40)(H,38,39)/b6-4-,14-10+,23-19-
InChIKeyOMFGJJHLOFPHLN-ILZGFURFSA-N
XLogP6.97
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid 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

N-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 140586880
3-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-N-methylbenzamide
CID 67983638
N-(5-imidazo[1,2-a]pyridin-2-yl-2-methylphenyl)-3-methylbenzamide
CID 121055646
N-(5-imidazo[1,2-a]pyridin-2-yl-2-methylphenyl)-3,4-dimethylbenzamide
CID 121055609
3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77004222
N-[5-[6-[4-(N'-hydroxycarbamimidoyl)phenyl]imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide
CID 137069242
N-(2-aminophenyl)-3-[3-[[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]sulfamoyl]phenyl]prop-2-enamide
CID 67983125
3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
CID 76907410
3-methyl-N-[2-methyl-5-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
CID 121055648
3-bromo-N-[2-methyl-5-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
CID 121055687
N-[5-[6-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-2-yl]-2-methylphenyl]-2,2-dimethylpropanamide
CID 57406711
N'-hydroxy-N-[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]hexanediamide
CID 88541540

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid (CID 163841274) is (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid is C/C=C\C(=C(/C)C(F)(F)F)c1ccc2nc(-c3ccc(C)c(NC(=O)c4cccc(/C=C/C(=O)O)c4)c3)cn2n1.
What is the InChIKey of (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is OMFGJJHLOFPHLN-ILZGFURFSA-N. The full InChI is InChI=1S/C30H25F3N4O3/c1-4-6-23(19(3)30(31,32)33)24-12-13-27-34-26(17-37(27)36-24)21-11-9-18(2)25(16-21)35-29(40)22-8-5-7-20(15-22)10-14-28(38)39/h4-17H,1-3H3,(H,35,40)(H,38,39)/b6-4-,14-10+,23-19-.
What are the key properties of (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 546.55 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[2-methyl-5-[6-[(2Z,4Z)-1,1,1-trifluoro-2-methylhexa-2,4-dien-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 163841274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).