5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide

C27H23F4N7O3 — CID 154697461

IUPAC5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2ccc3nc(NC(=O)C(C)(C)C#N)cn3n2)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C27H23F4N7O3/c1-14-19(24(39)34-15(2)18-10-17(5-6-20(18)28)41-27(29,30)31)9-16(11-33-14)21-7-8-23-35-22(12-38(23)37-21)36-25(40)26(3,4)13-32/h5-12,15H,1-4H3,(H,34,39)(H,36,40)/t15-/m1/s1
InChIKeyJYNGGWXTLGTWHC-OAHLLOKOSA-N
MW569.52 g/mol
LogP5.12
Rot. Bonds7

About 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide

5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide (PubChem CID 154697461) has the molecular formula C27H23F4N7O3 and a molecular weight of 569.52 g/mol. Its IUPAC name is 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide
PubChem CID154697461
Molecular FormulaC27H23F4N7O3
Molecular Weight569.52 g/mol
Exact Mass569.18
IUPAC Name5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2ccc3nc(NC(=O)C(C)(C)C#N)cn3n2)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C27H23F4N7O3/c1-14-19(24(39)34-15(2)18-10-17(5-6-20(18)28)41-27(29,30)31)9-16(11-33-14)21-7-8-23-35-22(12-38(23)37-21)36-25(40)26(3,4)13-32/h5-12,15H,1-4H3,(H,34,39)(H,36,40)/t15-/m1/s1
InChIKeyJYNGGWXTLGTWHC-OAHLLOKOSA-N
XLogP5.12
TPSA134.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-4-[6-(3-fluoro-4-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735277
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
US10344025, Example 255
CID 118627264
2-Methoxy-4-[6-(Propan-2-Ylamino)imidazo[1,2-B]pyridazin-3-Yl]benzamide
CID 136664429
ethyl N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]carbamate
CID 68231238
N-(4-(4-amino-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 22346947
3-(imidazo[1,2-b]pyridazin-6-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 57505784
US10344025, Example 192
CID 118626789
US10344025, Example 169
CID 118640559
US10344025, Example 529
CID 118640647
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pyridine-3-carboxamide
CID 156340526

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide (CID 154697461) is 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide is Cc1ncc(-c2ccc3nc(NC(=O)C(C)(C)C#N)cn3n2)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide?
The InChIKey is JYNGGWXTLGTWHC-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H23F4N7O3/c1-14-19(24(39)34-15(2)18-10-17(5-6-20(18)28)41-27(29,30)31)9-16(11-33-14)21-7-8-23-35-22(12-38(23)37-21)36-25(40)26(3,4)13-32/h5-12,15H,1-4H3,(H,34,39)(H,36,40)/t15-/m1/s1.
What are the key properties of 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide?
5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide has a molecular weight of 569.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 154697461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).