ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

C47H42F6N12O6 — CID 144734842

About ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 144734842) has the molecular formula C47H42F6N12O6 and a molecular weight of 984.92 g/mol. Its IUPAC name is ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 144734842
• Molecular Formula: C47H42F6N12O6
• Molecular Weight: 984.92 g/mol
• Exact Mass: 984.33
• IUPAC Name: ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC.Cc1c(-c2ccccc2C(F)(F)F)nn2c(C(=O)Nc3cccc(N4CCOCC4)n3)cnc2c1OC(CO)COc1ccnc(NC(=O)c2cnc3ccc(-c4ccccc4C(F)(F)F)nn23)n1
• InChI: InChI=1S/C45H36F6N12O6.C2H6/c1-25-38(28-8-3-5-10-30(28)45(49,50)51)60-63-33(41(65)56-34-11-6-12-36(55-34)61-17-19-67-20-18-61)22-54-40(63)39(25)69-26(23-64)24-68-37-15-16-52-43(57-37)58-42(66)32-21-53-35-14-13-31(59-62(32)35)27-7-2-4-9-29(27)44(46,47)48;1-2/h2-16,21-22,26,64H,17-20,23-24H2,1H3,(H,55,56,65)(H,52,57,58,66);1-2H3
• InChIKey: YVEPCGKWXXWNRW-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 208.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.92
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 144734842) is ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is CC.Cc1c(-c2ccccc2C(F)(F)F)nn2c(C(=O)Nc3cccc(N4CCOCC4)n3)cnc2c1OC(CO)COc1ccnc(NC(=O)c2cnc3ccc(-c4ccccc4C(F)(F)F)nn23)n1.

What is the InChIKey of ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is YVEPCGKWXXWNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F6N12O6.C2H6/c1-25-38(28-8-3-5-10-30(28)45(49,50)51)60-63-33(41(65)56-34-11-6-12-36(55-34)61-17-19-67-20-18-61)22-54-40(63)39(25)69-26(23-64)24-68-37-15-16-52-43(57-37)58-42(66)32-21-53-35-14-13-31(59-62(32)35)27-7-2-4-9-29(27)44(46,47)48;1-2/h2-16,21-22,26,64H,17-20,23-24H2,1H3,(H,55,56,65)(H,52,57,58,66);1-2H3.

What are the key properties of ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 984.92 g/mol, XLogP of 7.82, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;8-[1-hydroxy-3-[2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]oxypropan-2-yl]oxy-7-methyl-N-(6-morpholin-4-yl-2-pyridinyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 144734842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).