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Nilotinib Metabolite 3

CAT: 0572-TRC-N465335-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N465335-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1807607-72-2
Synonyms
Nilotinib Metabolite 3
Hazard Statement
No Data Available
Smiles
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5cnc(c5)C(=O)O
Molecular Formula
C28 H20 F3 N7 O3
Molecular Weight
559.499
InChI
InChI=1S/C28H20F3N7O3/c1-16-4-5-17(9-23(16)37-27-33-8-6-22(36-27)18-3-2-7-32-13-18)25(39)35-20-10-19(28(29,30)31)11-21(12-20)38-14-24(26(40)41)34-15-38/h2-15H,1H3,(H,35,39)(H,40,41)(H,33,36,37)
Additionnal Information
IUPAC name: 1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

1-(3-((4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoyl)amino)-5-(trifluoromethyl)phenyl)-1H-imidazole-4-carboxylic acid
CAS Number1807607-72-2
PubChem CID118796518
IUPAC Name1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
Molecular FormulaC28H20F3N7O3
Molecular Weight559.5
XLogP4.4
Topological Polar Surface Area135
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity912
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C(=O)O)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI
InChI=1S/C28H20F3N7O3/c1-16-4-5-17(9-23(16)37-27-33-8-6-22(36-27)18-3-2-7-32-13-18)25(39)35-20-10-19(28(29,30)31)11-21(12-20)38-14-24(26(40)41)34-15-38/h2-15H,1H3,(H,35,39)(H,40,41)(H,33,36,37)
InChIKey
UOTFILZVVPQYTQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-((4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoyl)amino)-5-(trifluoromethyl)phenyl)-1H-imidazole-4-carboxylic acid
CAS: 1807607-72-2
CID: 118796518
Formula: C28H20F3N7O3
MW: 559.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight559.5
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass559.15797201
Monoisotopic Mass559.15797201
Topological Polar Surface Area135 Ų
Heavy Atom Count41
Formal Charge0
Complexity912
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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