N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide

C52H48F6N14O5 — CID 130425810

IUPACN-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide
SMILESCNCc1ccc(C(=O)Nc2cnc(Cc3cnc4c(N5CCOC(C(=O)NC)C5)cc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)nn34)c(-c3cc(N4CCOCC4)c4nccn4n3)c2)cc1C(F)(F)F
InChIInChI=1S/C52H48F6N14O5/c1-29-37(19-34(25-62-29)65-48(73)30-5-4-6-33(17-30)51(53,54)55)41-22-44(70-13-16-77-45(28-70)50(75)60-3)47-64-27-36(72(47)68-41)21-40-38(42-23-43(69-11-14-76-15-12-69)46-61-9-10-71(46)67-42)20-35(26-63-40)66-49(74)31-7-8-32(24-59-2)39(18-31)52(56,57)58/h4-10,17-20,22-23,25-27,45,59H,11-16,21,24,28H2,1-3H3,(H,60,75)(H,65,73)(H,66,74)
InChIKeyOENIFNXPHFMIII-UHFFFAOYSA-N
MW1063.04 g/mol
LogP6.84
Rot. Bonds13

About N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide

N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide (PubChem CID 130425810) has the molecular formula C52H48F6N14O5 and a molecular weight of 1063.04 g/mol. Its IUPAC name is N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide
PubChem CID130425810
Molecular FormulaC52H48F6N14O5
Molecular Weight1063.04 g/mol
Exact Mass1062.38
IUPAC NameN-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide
SMILESCNCc1ccc(C(=O)Nc2cnc(Cc3cnc4c(N5CCOC(C(=O)NC)C5)cc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)nn34)c(-c3cc(N4CCOCC4)c4nccn4n3)c2)cc1C(F)(F)F
InChIInChI=1S/C52H48F6N14O5/c1-29-37(19-34(25-62-29)65-48(73)30-5-4-6-33(17-30)51(53,54)55)41-22-44(70-13-16-77-45(28-70)50(75)60-3)47-64-27-36(72(47)68-41)21-40-38(42-23-43(69-11-14-76-15-12-69)46-61-9-10-71(46)67-42)20-35(26-63-40)66-49(74)31-7-8-32(24-59-2)39(18-31)52(56,57)58/h4-10,17-20,22-23,25-27,45,59H,11-16,21,24,28H2,1-3H3,(H,60,75)(H,65,73)(H,66,74)
InChIKeyOENIFNXPHFMIII-UHFFFAOYSA-N
XLogP6.84
TPSA210.43 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.04
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide?
The IUPAC name of N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide (CID 130425810) is N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide?
The canonical SMILES for N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide is CNCc1ccc(C(=O)Nc2cnc(Cc3cnc4c(N5CCOC(C(=O)NC)C5)cc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)nn34)c(-c3cc(N4CCOCC4)c4nccn4n3)c2)cc1C(F)(F)F.
What is the InChIKey of N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide?
The InChIKey is OENIFNXPHFMIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F6N14O5/c1-29-37(19-34(25-62-29)65-48(73)30-5-4-6-33(17-30)51(53,54)55)41-22-44(70-13-16-77-45(28-70)50(75)60-3)47-64-27-36(72(47)68-41)21-40-38(42-23-43(69-11-14-76-15-12-69)46-61-9-10-71(46)67-42)20-35(26-63-40)66-49(74)31-7-8-32(24-59-2)39(18-31)52(56,57)58/h4-10,17-20,22-23,25-27,45,59H,11-16,21,24,28H2,1-3H3,(H,60,75)(H,65,73)(H,66,74).
What are the key properties of N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide?
N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide has a molecular weight of 1063.04 g/mol, XLogP of 6.84, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide is sourced from PubChem (CID 130425810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).