6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C30H32FN7O4 — CID 162733040

IUPAC6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(C)c2cc(Nc3ccc(F)cc3OC)nn3c(C(=O)N[C@@H]4CCCN(C)C4=C=O)cnc23)cc1
InChIInChI=1S/C30H32FN7O4/c1-36-13-5-6-22(26(36)18-39)34-30(40)25-16-32-29-24(37(2)17-19-7-10-21(41-3)11-8-19)15-28(35-38(25)29)33-23-12-9-20(31)14-27(23)42-4/h7-12,14-16,22H,5-6,13,17H2,1-4H3,(H,33,35)(H,34,40)/t22-/m1/s1
InChIKeyCGBYNYODSQSRDE-JOCHJYFZSA-N
MW573.63 g/mol
LogP3.81
Rot. Bonds9

About 6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162733040) has the molecular formula C30H32FN7O4 and a molecular weight of 573.63 g/mol. Its IUPAC name is 6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID162733040
Molecular FormulaC30H32FN7O4
Molecular Weight573.63 g/mol
Exact Mass573.25
IUPAC Name6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(C)c2cc(Nc3ccc(F)cc3OC)nn3c(C(=O)N[C@@H]4CCCN(C)C4=C=O)cnc23)cc1
InChIInChI=1S/C30H32FN7O4/c1-36-13-5-6-22(26(36)18-39)34-30(40)25-16-32-29-24(37(2)17-19-7-10-21(41-3)11-8-19)15-28(35-38(25)29)33-23-12-9-20(31)14-27(23)42-4/h7-12,14-16,22H,5-6,13,17H2,1-4H3,(H,33,35)(H,34,40)/t22-/m1/s1
InChIKeyCGBYNYODSQSRDE-JOCHJYFZSA-N
XLogP3.81
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449661
6-(cyclopropanecarbonylamino)-4-[3-[5-(dimethylcarbamoyl)pyrimidin-2-yl]-5-fluoro-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028702
N,N,1,3-tetramethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9893282
3-chloro-7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
CID 10577066
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
CID 10647512
N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10697270
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,2,3-tetramethylimidazo[4,5-b]pyridine-6-carboxamide
CID 10743446
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 11675867
N-(2-methoxy-4-morpholin-4-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166630118
7-(difluoromethyl)-N-(2-ethoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3158179
N-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 153534346
N-(2-methoxy-4-piperidin-1-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 153534347

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 162733040) is 6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(C)c2cc(Nc3ccc(F)cc3OC)nn3c(C(=O)N[C@@H]4CCCN(C)C4=C=O)cnc23)cc1.
What is the InChIKey of 6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is CGBYNYODSQSRDE-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32FN7O4/c1-36-13-5-6-22(26(36)18-39)34-30(40)25-16-32-29-24(37(2)17-19-7-10-21(41-3)11-8-19)15-28(35-38(25)29)33-23-12-9-20(31)14-27(23)42-4/h7-12,14-16,22H,5-6,13,17H2,1-4H3,(H,33,35)(H,34,40)/t22-/m1/s1.
What are the key properties of 6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 573.63 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-methoxyanilino)-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162733040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).