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Pan-RAS-IN-1

CAT: 0607-BA5767-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5767-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1835283-94-7
Form
A solid
Molecular Formula
C36H41Cl2F3N6O2
Molecular Weight
717.65
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Pan-RAS-IN-1
CAS Number1835283-94-7
PubChem CID102004330
IUPAC Name4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
Molecular FormulaC36H41Cl2F3N6O2
Molecular Weight717.6
XLogP5.8
Topological Polar Surface Area87.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count49
Formal Charge0
Complexity1040
SMILES
C1CNCCC1(C(=O)NCCCN2C=C(C3=C2C=CC(=C3)CN4CCN(CC4)CC5=C(C=CC=C5Cl)Cl)C6=CC=C(C=C6)OC(F)(F)F)N
InChI
InChI=1S/C36H41Cl2F3N6O2/c37-31-3-1-4-32(38)30(31)23-46-19-17-45(18-20-46)22-25-5-10-33-28(21-25)29(26-6-8-27(9-7-26)49-36(39,40)41)24-47(33)16-2-13-44-34(48)35(42)11-14-43-15-12-35/h1,3-10,21,24,43H,2,11-20,22-23,42H2,(H,44,48)
InChIKey
GMDFJPPJWWJNKF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pan-RAS-IN-1
CAS: 1835283-94-7
CID: 102004330
Formula: C36H41Cl2F3N6O2
MW: 717.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight717.6
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass716.2620144
Monoisotopic Mass716.2620144
Topological Polar Surface Area87.8 Ų
Heavy Atom Count49
Formal Charge0
Complexity1040
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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