CAS 1350653-26-7

1 2D Structure

CAS 1350653-26-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

2.1.2 InChI

InChI=1S/C14H8F2N4/c15-10-5-11-13(6-17)19-20(14(11)18-7-10)8-9-3-1-2-4-12(9)16/h1-5,7H,8H2

2.1.3 InChI Key

GPEUANAWZCBBHU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)CN2C3=C(C=C(C=N3)F)C(=N2)C#N)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1350653-26-7

2. 5-fluoro-1-[(2-fluorophenyl)methyl]-1h-pyrazolo[3,4-b]pyridine-3-carbonitrile

3. 1h-pyrazolo[3,4-b]pyridine-3-carbonitrile, 5-fluoro-1-[(2-fluorophenyl)methyl]-

4. Schembl174450

5. C14h8f2n4

6. Dtxsid601157731

7. Sb17647

8. Bs-52212

9. 5-fluoro-1-(2-fluorobenzyl)-1h-pyrazolo [3,4-b]pyridine-3-carbonitrile

10. 5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

2.3 Create Date

2012-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₈F₂N₄
Molecular Weight	270.24 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	54.5
Heavy Atom Count	20
Formal Charge	0
Complexity	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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