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Lu AF58786

CAT: 0013-GTR19209645-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209645-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lu AF58786
CAS Number
1632368-13-8
Smiles
C (#N) C=1C2=C (C=C (NC=3C=CN (C) N3) N=C2NC1) C4=CC (C) =CC=C4
Molecular Formula
C19H16N6
Molecular Weight
328.37
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CAS Number1632368-13-8
PubChem CID148777247
IUPAC Name4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
Molecular FormulaC20H17N5
Molecular Weight327.4
XLogP3.3
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity513
SMILES
CC1=CC(=CC=C1)C2=C3C(=CNC3=NC(=C2)CC4=NN(C=C4)C)C#N
InChI
InChI=1S/C20H17N5/c1-13-4-3-5-14(8-13)18-10-17(9-16-6-7-25(2)24-16)23-20-19(18)15(11-21)12-22-20/h3-8,10,12H,9H2,1-2H3,(H,22,23)
InChIKey
OJPKWUFQWPWKDI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CAS: 1632368-13-8
CID: 148777247
Formula: C20H17N5
MW: 327.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass327.14839556
Monoisotopic Mass327.14839556
Topological Polar Surface Area70.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity513
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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