N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide

C39H25F6N11O5 — CID 126709324

IUPACN-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1cccc(NC(=O)c2cnc3c(COc4nccc(NC(=O)c5cnc6ccc(-c7ccccc7OC(F)(F)F)nn56)n4)cc(-c4ccccc4OC(F)(F)F)nn23)n1
InChIInChI=1S/C39H25F6N11O5/c1-21-7-6-12-31(49-21)50-36(58)28-19-48-34-22(17-26(54-56(28)34)24-9-3-5-11-30(24)61-39(43,44)45)20-59-37-46-16-15-32(52-37)51-35(57)27-18-47-33-14-13-25(53-55(27)33)23-8-2-4-10-29(23)60-38(40,41)42/h2-19H,20H2,1H3,(H,49,50,58)(H,46,51,52,57)
InChIKeyJEQLMYZYDGGRTO-UHFFFAOYSA-N
MW841.69 g/mol
LogP7.48
Rot. Bonds11

About N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide

N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 126709324) has the molecular formula C39H25F6N11O5 and a molecular weight of 841.69 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID126709324
Molecular FormulaC39H25F6N11O5
Molecular Weight841.69 g/mol
Exact Mass841.19
IUPAC NameN-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1cccc(NC(=O)c2cnc3c(COc4nccc(NC(=O)c5cnc6ccc(-c7ccccc7OC(F)(F)F)nn56)n4)cc(-c4ccccc4OC(F)(F)F)nn23)n1
InChIInChI=1S/C39H25F6N11O5/c1-21-7-6-12-31(49-21)50-36(58)28-19-48-34-22(17-26(54-56(28)34)24-9-3-5-11-30(24)61-39(43,44)45)20-59-37-46-16-15-32(52-37)51-35(57)27-18-47-33-14-13-25(53-55(27)33)23-8-2-4-10-29(23)60-38(40,41)42/h2-19H,20H2,1H3,(H,49,50,58)(H,46,51,52,57)
InChIKeyJEQLMYZYDGGRTO-UHFFFAOYSA-N
XLogP7.48
TPSA184.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.69
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 126709324) is N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1cccc(NC(=O)c2cnc3c(COc4nccc(NC(=O)c5cnc6ccc(-c7ccccc7OC(F)(F)F)nn56)n4)cc(-c4ccccc4OC(F)(F)F)nn23)n1.
What is the InChIKey of N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is JEQLMYZYDGGRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25F6N11O5/c1-21-7-6-12-31(49-21)50-36(58)28-19-48-34-22(17-26(54-56(28)34)24-9-3-5-11-30(24)61-39(43,44)45)20-59-37-46-16-15-32(52-37)51-35(57)27-18-47-33-14-13-25(53-55(27)33)23-8-2-4-10-29(23)60-38(40,41)42/h2-19H,20H2,1H3,(H,49,50,58)(H,46,51,52,57).
What are the key properties of N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 841.69 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-pyridinyl)-6-[2-(trifluoromethoxy)phenyl]-8-[[4-[[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 126709324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).