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CMPD101

CAT: 0498-bs-6863C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-6863C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
865608-11-3
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO, not in water
Smiles
CN1C(=NN=C1CNC1C=C(C=CC=1)C(=O)NCC1C=CC=CC=1C(F)(F)F)C1C=CN=CC=1
Molecular Formula
C24 H21 F3 N6 O
Molecular Weight
466.46
InChI
InChI=1S/C24H21F3N6O/c1-33-21 (31-32-22 (33) 16-9-11-28-12-10-16) 15-29-19-7-4-6-17 (13-19) 23 (34) 30-14-18-5-2-3-8-20 (18) 24 (25,26) 27/h2-13,29H,14-15H2,1H3, (H,30,34)
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

3-(((4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)amino)-N-(2-(trifluoromethyl)benzyl)benzamide

a cardiotonic agent and GRK2 inhibitor; structure in first source

CAS Number865608-11-3
PubChem CID11677079
IUPAC Name3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
Molecular FormulaC24H21F3N6O
Molecular Weight466.5
XLogP3.2
Topological Polar Surface Area84.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity659
SMILES
CN1C(=NN=C1C2=CC=NC=C2)CNC3=CC=CC(=C3)C(=O)NCC4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
InChIKey
WFOVEDJTASPCIR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(((4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)amino)-N-(2-(trifluoromethyl)benzyl)benzamide
CAS: 865608-11-3
CID: 11677079
Formula: C24H21F3N6O
MW: 466.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass466.17289380
Monoisotopic Mass466.17289380
Topological Polar Surface Area84.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity659
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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CatalogName
T14989-01CMPD101
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A19795-10CMPD101 10mg
A19795-100CMPD101 100mg
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HY-103045ACMPD101 (hydrochloride)
A19795-50CMPD101 50mg
A19795-25CMPD101 25mg
A19795-5CMPD101 5mg
A19795-10mM-DCMPD101 10mM * 1mL in DMSO

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