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

C45H36F6N12O6 — CID 123608500

IUPAC8-[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
SMILESCc1c(-c2ccccc2C(F)(F)F)nn2c(C(=O)Nc3cccc(N4CCOCC4)n3)cnc2c1OC(CO)COc1ccnc(NC(=O)c2cnc3ccc(-c4ccccc4C(F)(F)F)nn23)n1
InChIInChI=1S/C45H36F6N12O6/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/h2-16,21-22,26,64H,17-20,23-24H2,1H3,(H,55,56,65)(H,52,57,58,66)
InChIKeyXCZVGOWNFDAIMC-UHFFFAOYSA-N
MW954.85 g/mol
LogP6.80
Rot. Bonds13

About 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

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 123608500) has the molecular formula C45H36F6N12O6 and a molecular weight of 954.85 g/mol. Its IUPAC name is 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 Name8-[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 CID123608500
Molecular FormulaC45H36F6N12O6
Molecular Weight954.85 g/mol
Exact Mass954.28
IUPAC Name8-[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
SMILESCc1c(-c2ccccc2C(F)(F)F)nn2c(C(=O)Nc3cccc(N4CCOCC4)n3)cnc2c1OC(CO)COc1ccnc(NC(=O)c2cnc3ccc(-c4ccccc4C(F)(F)F)nn23)n1
InChIInChI=1S/C45H36F6N12O6/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/h2-16,21-22,26,64H,17-20,23-24H2,1H3,(H,55,56,65)(H,52,57,58,66)
InChIKeyXCZVGOWNFDAIMC-UHFFFAOYSA-N
XLogP6.80
TPSA208.41 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.85
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 123608500) is 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 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 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 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 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 XCZVGOWNFDAIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F6N12O6/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/h2-16,21-22,26,64H,17-20,23-24H2,1H3,(H,55,56,65)(H,52,57,58,66).
What are the key properties of 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?
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 954.85 g/mol, XLogP of 6.80, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 123608500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).