I6C

3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide

Created:2022-01-14
Last modified:  2023-06-21

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count0
Bond Count83
Aromatic Bond Count22
2D diagram of I6C
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Chemical Component Summary

Name3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide
Systematic Name (OpenEye OEToolkits)3-[2-(cyclopropylcarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-~{N}-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-benzamide
FormulaC32 H34 F3 N7 O2
Molecular Weight605.653
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(cc(CN2CCN(CC)CC2)c1)NC(=O)c1cc(c2ccc3nc(cn3n2)NC(=O)C2CC2)c(C)cc1
SMILESCACTVS3.385CCN1CCN(CC1)Cc2cc(NC(=O)c3ccc(C)c(c3)c4ccc5nc(NC(=O)C6CC6)cn5n4)cc(c2)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3ccc(c(c3)c4ccc5nc(cn5n4)NC(=O)C6CC6)C)C(F)(F)F
Canonical SMILESCACTVS3.385 CCN1CCN(CC1)Cc2cc(NC(=O)c3ccc(C)c(c3)c4ccc5nc(NC(=O)C6CC6)cn5n4)cc(c2)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3ccc(c(c3)c4ccc5nc(cn5n4)NC(=O)C6CC6)C)C(F)(F)F
InChIInChI1.03 InChI=1S/C32H34F3N7O2/c1-3-40-10-12-41(13-11-40)18-21-14-24(32(33,34)35)17-25(15-21)36-31(44)23-5-4-20(2)26(16-23)27-8-9-29-37-28(19-42(29)39-27)38-30(43)22-6-7-22/h4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,36,44)(H,38,43)
InChIKeyInChI1.03 QXTJBILZOATCLN-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 153583901