tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate

C33H40F4N6O4 — CID 123203463

IUPACtert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)C(CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H40F4N6O4/c1-20-18-41(14-15-42(20)30(45)26(16-21-8-6-5-7-9-21)39-31(46)47-32(2,3)4)29(44)27-19-43-28(38-27)24(33(35,36)37)17-25(40-43)22-10-12-23(34)13-11-22/h10-13,17,19-21,26H,5-9,14-16,18H2,1-4H3,(H,39,46)
InChIKeyUTAOKTYKGRWYSA-UHFFFAOYSA-N
MW660.71 g/mol
LogP6.09
Rot. Bonds6

About tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 123203463) has the molecular formula C33H40F4N6O4 and a molecular weight of 660.71 g/mol. Its IUPAC name is tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID123203463
Molecular FormulaC33H40F4N6O4
Molecular Weight660.71 g/mol
Exact Mass660.30
IUPAC Nametert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)C(CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H40F4N6O4/c1-20-18-41(14-15-42(20)30(45)26(16-21-8-6-5-7-9-21)39-31(46)47-32(2,3)4)29(44)27-19-43-28(38-27)24(33(35,36)37)17-25(40-43)22-10-12-23(34)13-11-22/h10-13,17,19-21,26H,5-9,14-16,18H2,1-4H3,(H,39,46)
InChIKeyUTAOKTYKGRWYSA-UHFFFAOYSA-N
XLogP6.09
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one
CID 117977934
ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate
CID 86766696
N-isopentyl-4-[6-[(1-methyl-4-piperidyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 53358297
(6-Methylimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl) piperidin-1-yl)methanone
CID 81689710
tert-Butyl(2-((3-(4-carbamoylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)ethyl)(methyl)carbamate
CID 86696405
Imidazo[1,2-b]pyridazin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 117606943
(6-Cyclopropylimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 117607518
(6-(Pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl) methanone
CID 117607520
4-[[8-(1,1-Dimethylethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]carbonyl]-3,3-dimethyl-1-piperazinecarboxylic acid 1,1-dimethylethyl ester
CID 117977940
Tert-butyl 4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 117978042
3-fluoro-N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 145505929
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 145506115

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 123203463) is tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate is CC1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)C(CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is UTAOKTYKGRWYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4N6O4/c1-20-18-41(14-15-42(20)30(45)26(16-21-8-6-5-7-9-21)39-31(46)47-32(2,3)4)29(44)27-19-43-28(38-27)24(33(35,36)37)17-25(40-43)22-10-12-23(34)13-11-22/h10-13,17,19-21,26H,5-9,14-16,18H2,1-4H3,(H,39,46).
What are the key properties of tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 660.71 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyclohexyl-1-[4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123203463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).