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BRD5529

CAT: 0607-BA7377-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7377-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1358488-78-4
Form
A solid
Molecular Formula
C25H31N5O4
Molecular Weight
465.54
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Brd5529
CAS Number1358488-78-4
PubChem CID83288403
IUPAC Name2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
Molecular FormulaC25H31N5O4
Molecular Weight465.5
XLogP-0.1
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity740
SMILES
CC1=CC=C(C=C1)C(=O)NC2=CC(=C(N=C2)N3CCC(CC3)(C(=O)N)N4CCCCC4)C(=O)O
InChI
InChI=1S/C25H31N5O4/c1-17-5-7-18(8-6-17)22(31)28-19-15-20(23(32)33)21(27-16-19)29-13-9-25(10-14-29,24(26)34)30-11-3-2-4-12-30/h5-8,15-16H,2-4,9-14H2,1H3,(H2,26,34)(H,28,31)(H,32,33)
InChIKey
ZXWHESBABUHJBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Brd5529
CAS: 1358488-78-4
CID: 83288403
Formula: C25H31N5O4
MW: 465.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.5
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass465.23760449
Monoisotopic Mass465.23760449
Topological Polar Surface Area129 Ų
Heavy Atom Count34
Formal Charge0
Complexity740
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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