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CB1-IN-1

CAT: 0607-BA5215-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5215-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1429239-98-4
Form
A solid
Molecular Formula
C33H31Cl2F3N6O3S2
Molecular Weight
751.67
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4-((pyrrolidine-1-sulfonamido)methyl)-5-(5-((4-(trifluoromethyl)phenyl)ethynyl)thiophen-2-yl)-1H-pyrazole-3-carboxamide
CAS Number1429239-98-4
PubChem CID71515460
IUPAC Name1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-[(pyrrolidin-1-ylsulfonylamino)methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
Molecular FormulaC33H31Cl2F3N6O3S2
Molecular Weight751.7
XLogP7.5
Topological Polar Surface Area136
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count49
Formal Charge0
Complexity1310
SMILES
C1CCN(CC1)NC(=O)C2=NN(C(=C2CNS(=O)(=O)N3CCCC3)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(F)F)C6=C(C=C(C=C6)Cl)Cl
InChI
InChI=1S/C33H31Cl2F3N6O3S2/c34-24-11-14-28(27(35)20-24)44-31(29-15-13-25(48-29)12-8-22-6-9-23(10-7-22)33(36,37)38)26(21-39-49(46,47)43-18-4-5-19-43)30(40-44)32(45)41-42-16-2-1-3-17-42/h6-7,9-11,13-15,20,39H,1-5,16-19,21H2,(H,41,45)
InChIKey
KAIYFJUWIBTYPK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4-((pyrrolidine-1-sulfonamido)methyl)-5-(5-((4-(trifluoromethyl)phenyl)ethynyl)thiophen-2-yl)-1H-pyrazole-3-carboxamide
CAS: 1429239-98-4
CID: 71515460
Formula: C33H31Cl2F3N6O3S2
MW: 751.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight751.7
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass750.1228211
Monoisotopic Mass750.1228211
Topological Polar Surface Area136 Ų
Heavy Atom Count49
Formal Charge0
Complexity1310
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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