3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide

C83H99F14N23O7 — CID 170397246

IUPAC3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1nc(CN(C)c2cc3nc([C@@H](NC(=O)c4cc(CN(C)c5cc6nc([C@@H](NC(=O)c7ccnn7CC)C7CCC(F)(F)CC7)cn6nc5CC5CC(F)(F)CNC5=O)nn4CC)C4CCC(F)(F)CC4)cn3nc2CC2C[C@@H](C(F)(F)F)CNC2=O)cc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)c(COC)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C83H99F14N23O7/c1-7-115-61(16-23-101-115)75(124)105-69(44-10-17-78(84,85)18-11-44)59-40-120-68(103-59)33-63(57(112-120)28-49-34-81(90,91)43-100-74(49)123)114(5)38-54-31-65(117(9-3)109-54)77(126)107-71(46-14-21-80(88,89)22-15-46)60-41-119-67(104-60)32-62(56(111-119)27-48-25-52(83(95,96)97)36-99-73(48)122)113(4)37-53-30-64(116(8-2)108-53)76(125)106-70(45-12-19-79(86,87)20-13-45)58-39-118-66(102-58)29-50(42-127-6)55(110-118)26-47-24-51(82(92,93)94)35-98-72(47)121/h16,23,29-33,39-41,44-49,51-52,69-71H,7-15,17-22,24-28,34-38,42-43H2,1-6H3,(H,98,121)(H,99,122)(H,100,123)(H,105,124)(H,106,125)(H,107,126)/t47?,48?,49?,51-,52-,69+,70+,71+/m1/s1
InChIKeyWXTCZEQWSREVOS-MPPBWDGSSA-N
MW1796.83 g/mol
LogP11.80
Rot. Bonds29

About 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide

3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide (PubChem CID 170397246) has the molecular formula C83H99F14N23O7 and a molecular weight of 1796.83 g/mol. Its IUPAC name is 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide
PubChem CID170397246
Molecular FormulaC83H99F14N23O7
Molecular Weight1796.83 g/mol
Exact Mass1795.79
IUPAC Name3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1nc(CN(C)c2cc3nc([C@@H](NC(=O)c4cc(CN(C)c5cc6nc([C@@H](NC(=O)c7ccnn7CC)C7CCC(F)(F)CC7)cn6nc5CC5CC(F)(F)CNC5=O)nn4CC)C4CCC(F)(F)CC4)cn3nc2CC2C[C@@H](C(F)(F)F)CNC2=O)cc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)c(COC)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C83H99F14N23O7/c1-7-115-61(16-23-101-115)75(124)105-69(44-10-17-78(84,85)18-11-44)59-40-120-68(103-59)33-63(57(112-120)28-49-34-81(90,91)43-100-74(49)123)114(5)38-54-31-65(117(9-3)109-54)77(126)107-71(46-14-21-80(88,89)22-15-46)60-41-119-67(104-60)32-62(56(111-119)27-48-25-52(83(95,96)97)36-99-73(48)122)113(4)37-53-30-64(116(8-2)108-53)76(125)106-70(45-12-19-79(86,87)20-13-45)58-39-118-66(102-58)29-50(42-127-6)55(110-118)26-47-24-51(82(92,93)94)35-98-72(47)121/h16,23,29-33,39-41,44-49,51-52,69-71H,7-15,17-22,24-28,34-38,42-43H2,1-6H3,(H,98,121)(H,99,122)(H,100,123)(H,105,124)(H,106,125)(H,107,126)/t47?,48?,49?,51-,52-,69+,70+,71+/m1/s1
InChIKeyWXTCZEQWSREVOS-MPPBWDGSSA-N
XLogP11.80
TPSA334.34 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001796.83
LogP ≤ 511.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide (CID 170397246) is 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide is CCn1nc(CN(C)c2cc3nc([C@@H](NC(=O)c4cc(CN(C)c5cc6nc([C@@H](NC(=O)c7ccnn7CC)C7CCC(F)(F)CC7)cn6nc5CC5CC(F)(F)CNC5=O)nn4CC)C4CCC(F)(F)CC4)cn3nc2CC2C[C@@H](C(F)(F)F)CNC2=O)cc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)c(COC)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide?
The InChIKey is WXTCZEQWSREVOS-MPPBWDGSSA-N. The full InChI is InChI=1S/C83H99F14N23O7/c1-7-115-61(16-23-101-115)75(124)105-69(44-10-17-78(84,85)18-11-44)59-40-120-68(103-59)33-63(57(112-120)28-49-34-81(90,91)43-100-74(49)123)114(5)38-54-31-65(117(9-3)109-54)77(126)107-71(46-14-21-80(88,89)22-15-46)60-41-119-67(104-60)32-62(56(111-119)27-48-25-52(83(95,96)97)36-99-73(48)122)113(4)37-53-30-64(116(8-2)108-53)76(125)106-70(45-12-19-79(86,87)20-13-45)58-39-118-66(102-58)29-50(42-127-6)55(110-118)26-47-24-51(82(92,93)94)35-98-72(47)121/h16,23,29-33,39-41,44-49,51-52,69-71H,7-15,17-22,24-28,34-38,42-43H2,1-6H3,(H,98,121)(H,99,122)(H,100,123)(H,105,124)(H,106,125)(H,107,126)/t47?,48?,49?,51-,52-,69+,70+,71+/m1/s1.
What are the key properties of 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide?
3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 1796.83 g/mol, XLogP of 11.80, 29 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 170397246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).