2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

C42H31F6N11O2 — CID 126708742

IUPAC2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1nc2c(C)cc(-c3ccccc3C(F)(F)F)nn2c1C(=O)Nc1ccnc(CCc2cc(-c3ccccc3C(F)(F)F)nn3c(C(=O)Nc4ccncn4)c(C)nc23)c1
InChIInChI=1S/C42H31F6N11O2/c1-22-18-32(28-8-4-6-10-30(28)41(43,44)45)56-58-35(23(2)52-37(22)58)39(60)54-27-14-17-50-26(20-27)13-12-25-19-33(29-9-5-7-11-31(29)42(46,47)48)57-59-36(24(3)53-38(25)59)40(61)55-34-15-16-49-21-51-34/h4-11,14-21H,12-13H2,1-3H3,(H,50,54,60)(H,49,51,55,61)
InChIKeyYVWZXYMTGIWMFZ-UHFFFAOYSA-N
MW835.77 g/mol
LogP8.54
Rot. Bonds9

About 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 126708742) has the molecular formula C42H31F6N11O2 and a molecular weight of 835.77 g/mol. Its IUPAC name is 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID126708742
Molecular FormulaC42H31F6N11O2
Molecular Weight835.77 g/mol
Exact Mass835.26
IUPAC Name2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1nc2c(C)cc(-c3ccccc3C(F)(F)F)nn2c1C(=O)Nc1ccnc(CCc2cc(-c3ccccc3C(F)(F)F)nn3c(C(=O)Nc4ccncn4)c(C)nc23)c1
InChIInChI=1S/C42H31F6N11O2/c1-22-18-32(28-8-4-6-10-30(28)41(43,44)45)56-58-35(23(2)52-37(22)58)39(60)54-27-14-17-50-26(20-27)13-12-25-19-33(29-9-5-7-11-31(29)42(46,47)48)57-59-36(24(3)53-38(25)59)40(61)55-34-15-16-49-21-51-34/h4-11,14-21H,12-13H2,1-3H3,(H,50,54,60)(H,49,51,55,61)
InChIKeyYVWZXYMTGIWMFZ-UHFFFAOYSA-N
XLogP8.54
TPSA157.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.77
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 126708742) is 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1nc2c(C)cc(-c3ccccc3C(F)(F)F)nn2c1C(=O)Nc1ccnc(CCc2cc(-c3ccccc3C(F)(F)F)nn3c(C(=O)Nc4ccncn4)c(C)nc23)c1.
What is the InChIKey of 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is YVWZXYMTGIWMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31F6N11O2/c1-22-18-32(28-8-4-6-10-30(28)41(43,44)45)56-58-35(23(2)52-37(22)58)39(60)54-27-14-17-50-26(20-27)13-12-25-19-33(29-9-5-7-11-31(29)42(46,47)48)57-59-36(24(3)53-38(25)59)40(61)55-34-15-16-49-21-51-34/h4-11,14-21H,12-13H2,1-3H3,(H,50,54,60)(H,49,51,55,61).
What are the key properties of 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 835.77 g/mol, XLogP of 8.54, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-N-[2-[2-[2-methyl-3-(pyrimidin-4-ylcarbamoyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]ethyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 126708742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).