(Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide

C37H42ClF3N8O2 — CID 144515447

IUPAC(Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide
SMILESC/C(=C\C(=C/C(C)OC1CCC(/N=C(N)/C=C\c2ncc(-c3cccc(Cl)c3)[nH]2)CC1)c1cnc2ccc(NC3CCOCC3)nn12)C(F)(F)F
InChIInChI=1S/C37H42ClF3N8O2/c1-23(37(39,40)41)18-26(32-22-44-36-13-12-35(48-49(32)36)46-29-14-16-50-17-15-29)19-24(2)51-30-8-6-28(7-9-30)45-33(42)10-11-34-43-21-31(47-34)25-4-3-5-27(38)20-25/h3-5,10-13,18-22,24,28-30H,6-9,14-17H2,1-2H3,(H2,42,45)(H,43,47)(H,46,48)/b11-10-,23-18+,26-19+
InChIKeyGTPKUKNVURGUGH-PSNFYRCRSA-N
MW723.24 g/mol
LogP8.04
Rot. Bonds11

About (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide

(Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide (PubChem CID 144515447) has the molecular formula C37H42ClF3N8O2 and a molecular weight of 723.24 g/mol. Its IUPAC name is (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide
PubChem CID144515447
Molecular FormulaC37H42ClF3N8O2
Molecular Weight723.24 g/mol
Exact Mass722.31
IUPAC Name(Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide
SMILESC/C(=C\C(=C/C(C)OC1CCC(/N=C(N)/C=C\c2ncc(-c3cccc(Cl)c3)[nH]2)CC1)c1cnc2ccc(NC3CCOCC3)nn12)C(F)(F)F
InChIInChI=1S/C37H42ClF3N8O2/c1-23(37(39,40)41)18-26(32-22-44-36-13-12-35(48-49(32)36)46-29-14-16-50-17-15-29)19-24(2)51-30-8-6-28(7-9-30)45-33(42)10-11-34-43-21-31(47-34)25-4-3-5-27(38)20-25/h3-5,10-13,18-22,24,28-30H,6-9,14-17H2,1-2H3,(H2,42,45)(H,43,47)(H,46,48)/b11-10-,23-18+,26-19+
InChIKeyGTPKUKNVURGUGH-PSNFYRCRSA-N
XLogP8.04
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.24
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide with MolForge

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Related Compounds

3-(3-chlorophenyl)-N-(tetrahydro-2H-pyran-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 6419807
3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine
CID 155540070
4-((3-(3-Chlorophenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexanol
CID 66598229
3-(3-chlorophenyl)-N-(4-methoxycyclohexyl)imidazo[1,2-b]pyridazin-6-amine
CID 66603729
3-(3-chloro-4-fluorophenyl)-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 25104177
4-[[3-(3-Chloro-4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
CID 58857815
4-[[3-(3-Chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol
CID 123595667
5-[3-(difluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-N-(4-ethoxycyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168215159
5-[3-(difluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-N-(4-methoxycyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168218123
N-[4-(difluoromethoxy)cyclohexyl]-5-[2-methyl-1-(oxan-4-yl)imidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 168218284
5-[2-methyl-1-(oxan-4-yl)imidazo[4,5-b]pyridin-6-yl]-N-[4-(trifluoromethoxy)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 168218315
5-(3-methylimidazo[1,2-b]pyridazin-6-yl)-N-[4-(trifluoromethoxy)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772359

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide?
The IUPAC name of (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide (CID 144515447) is (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide.
What is the SMILES notation for (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide?
The canonical SMILES for (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide is C/C(=C\C(=C/C(C)OC1CCC(/N=C(N)/C=C\c2ncc(-c3cccc(Cl)c3)[nH]2)CC1)c1cnc2ccc(NC3CCOCC3)nn12)C(F)(F)F.
What is the InChIKey of (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide?
The InChIKey is GTPKUKNVURGUGH-PSNFYRCRSA-N. The full InChI is InChI=1S/C37H42ClF3N8O2/c1-23(37(39,40)41)18-26(32-22-44-36-13-12-35(48-49(32)36)46-29-14-16-50-17-15-29)19-24(2)51-30-8-6-28(7-9-30)45-33(42)10-11-34-43-21-31(47-34)25-4-3-5-27(38)20-25/h3-5,10-13,18-22,24,28-30H,6-9,14-17H2,1-2H3,(H2,42,45)(H,43,47)(H,46,48)/b11-10-,23-18+,26-19+.
What are the key properties of (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide?
(Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide has a molecular weight of 723.24 g/mol, XLogP of 8.04, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-N'-[4-[(3E,5E)-7,7,7-trifluoro-6-methyl-4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]hepta-3,5-dien-2-yl]oxycyclohexyl]prop-2-enimidamide is sourced from PubChem (CID 144515447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).