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NG 25 trihydrochloride

CAT: 0926-IJD55400-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-IJD55400-01Size:10 mg
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CAS Number
2108554-00-1
MDL Number
MFCD28396417
Smiles
CC1=NOC (=C1NC (=O) OC (C) C2=CC=CC=C2) C3=CC=C (C=C3) C4=CC=C (C=C4) CC (=O) O
Molecular Formula
C27H24N2O5
Molecular Weight
456.5 g/mol
Controlled
No

Chemical Information

NG25 trihydrochloride
CAS Number2108554-00-1
PubChem CID91826514
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;trihydrochloride
Molecular FormulaC29H33Cl3F3N5O2
Molecular Weight647.0
Topological Polar Surface Area73.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity808
SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F.Cl.Cl.Cl
InChI
InChI=1S/C29H30F3N5O2.3ClH/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27;;;/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38);3*1H
InChIKey
QOIOJVPRHIAONM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NG25 trihydrochloride
CAS: 2108554-00-1
CID: 91826514
Formula: C29H33Cl3F3N5O2
MW: 647.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight647.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass645.165193
Monoisotopic Mass645.165193
Topological Polar Surface Area73.5 Ų
Heavy Atom Count42
Formal Charge0
Complexity808
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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