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P7170

CAT: 0013-GTR19209815-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209815-01Size:25 mg
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Description
P7170
CAS Number
1799702-72-9
Molecular Formula
C21H16F3N9
Molecular Weight
451.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

8-Amino-1-[6-(cyano-dimethyl-methyl)-pyridin-3-yl]-3-methyl-7-trifluoromethyl-1,3-dihydro-1,3,5,9-tetraaza-cyclopenta[a]naphthalen-2-ylidene-cyanamide
CAS Number1799702-72-9
PubChem CID154731072
IUPAC Name[8-amino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methyl-7-(trifluoromethyl)imidazo[4,5-c][1,5]naphthyridin-2-ylidene]cyanamide
Molecular FormulaC21H16F3N9
Molecular Weight451.4
XLogP2.2
Topological Polar Surface Area131
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity884
SMILES
CC(C)(C#N)C1=NC=C(C=C1)N2C3=C4C(=NC=C3N(C2=NC#N)C)C=C(C(=N4)N)C(F)(F)F
InChI
InChI=1S/C21H16F3N9/c1-20(2,9-25)15-5-4-11(7-29-15)33-17-14(32(3)19(33)30-10-26)8-28-13-6-12(21(22,23)24)18(27)31-16(13)17/h4-8H,1-3H3,(H2,27,31)
InChIKey
VGAYQXQQPMBRDX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Amino-1-[6-(cyano-dimethyl-methyl)-pyridin-3-yl]-3-methyl-7-trifluoromethyl-1,3-dihydro-1,3,5,9-tetraaza-cyclopenta[a]naphthalen-2-ylidene-cyanamide
CAS: 1799702-72-9
CID: 154731072
Formula: C21H16F3N9
MW: 451.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass451.14807603
Monoisotopic Mass451.14807603
Topological Polar Surface Area131 Ų
Heavy Atom Count33
Formal Charge0
Complexity884
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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