5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid

C66H66F6N14O9 — CID 161368570

IUPAC5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid
SMILESCOc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCN.COc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCNC(=O)c1ccc(N2CCOCC2)cc1.O=C(O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C33H32F3N7O4.C22H21F3N6O2.C11H13NO3/c1-20-30(23-17-25(33(34,35)36)31(37)39-19-23)43-29(40-20)10-8-26(41-43)22-5-9-27(28(18-22)45-2)47-14-11-38-32(44)21-3-6-24(7-4-21)42-12-15-46-16-13-42;1-12-20(14-9-15(22(23,24)25)21(27)28-11-14)31-19(29-12)6-4-16(30-31)13-3-5-17(33-8-7-26)18(10-13)32-2;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h3-10,17-19H,11-16H2,1-2H3,(H2,37,39)(H,38,44);3-6,9-11H,7-8,26H2,1-2H3,(H2,27,28);1-4H,5-8H2,(H,13,14)
InChIKeyVQDRRZUSXNAWPM-UHFFFAOYSA-N
MW1313.33 g/mol
LogP9.96
Rot. Bonds17

About 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid

5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid (PubChem CID 161368570) has the molecular formula C66H66F6N14O9 and a molecular weight of 1313.33 g/mol. Its IUPAC name is 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid
PubChem CID161368570
Molecular FormulaC66H66F6N14O9
Molecular Weight1313.33 g/mol
Exact Mass1312.50
IUPAC Name5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid
SMILESCOc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCN.COc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCNC(=O)c1ccc(N2CCOCC2)cc1.O=C(O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C33H32F3N7O4.C22H21F3N6O2.C11H13NO3/c1-20-30(23-17-25(33(34,35)36)31(37)39-19-23)43-29(40-20)10-8-26(41-43)22-5-9-27(28(18-22)45-2)47-14-11-38-32(44)21-3-6-24(7-4-21)42-12-15-46-16-13-42;1-12-20(14-9-15(22(23,24)25)21(27)28-11-14)31-19(29-12)6-4-16(30-31)13-3-5-17(33-8-7-26)18(10-13)32-2;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h3-10,17-19H,11-16H2,1-2H3,(H2,37,39)(H,38,44);3-6,9-11H,7-8,26H2,1-2H3,(H2,27,28);1-4H,5-8H2,(H,13,14)
InChIKeyVQDRRZUSXNAWPM-UHFFFAOYSA-N
XLogP9.96
TPSA292.48 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.33
LogP ≤ 59.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid with MolForge

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Related Compounds

7-(3,4-dimethoxyphenyl)-N-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167035862
N-[2-[4-[3-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide
CID 59606600
N-[3-[5-[3-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide
CID 59606617
4-[2-[4-(diethylcarbamoyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 86291017
1-[[3-[8-[3-[[7-Carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid
CID 87261247
1-[[3-[8-[3-[[7-Ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid
CID 87681411
6-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-N-(4,6-dimethylpyridin-2-yl)-8-[6-[[2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-hydroxypyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 137084539
N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 143916120
Tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium
CID 155773878
N-(2-amino-2-methylpropyl)-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-cyclohexyl-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N,N-dimethylbenzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[(1-methylpiperidin-4-yl)methyl]benzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 157401075
4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-(1-methylpiperidin-4-yl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157542731
[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methoxy-4-propan-2-yloxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
CID 157728761

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid (CID 161368570) is 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid is COc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCN.COc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCNC(=O)c1ccc(N2CCOCC2)cc1.O=C(O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid?
The InChIKey is VQDRRZUSXNAWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O4.C22H21F3N6O2.C11H13NO3/c1-20-30(23-17-25(33(34,35)36)31(37)39-19-23)43-29(40-20)10-8-26(41-43)22-5-9-27(28(18-22)45-2)47-14-11-38-32(44)21-3-6-24(7-4-21)42-12-15-46-16-13-42;1-12-20(14-9-15(22(23,24)25)21(27)28-11-14)31-19(29-12)6-4-16(30-31)13-3-5-17(33-8-7-26)18(10-13)32-2;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h3-10,17-19H,11-16H2,1-2H3,(H2,37,39)(H,38,44);3-6,9-11H,7-8,26H2,1-2H3,(H2,27,28);1-4H,5-8H2,(H,13,14).
What are the key properties of 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid?
5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid has a molecular weight of 1313.33 g/mol, XLogP of 9.96, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(2-aminoethoxy)-3-methoxyphenyl]-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine;N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 161368570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).