CAS 1223404-88-3

1 2D Structure

CAS 1223404-88-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-amine

2.1.2 InChI

InChI=1S/C16H15F2N5/c17-10-3-4-12(18)11(8-10)14-2-1-6-22(14)15-5-7-23-16(21-15)13(19)9-20-23/h3-5,7-9,14H,1-2,6,19H2/t14-/m1/s1

2.1.3 InChI Key

PNTNLXBVYHOZQI-CQSZACIVSA-N

2.1.4 Canonical SMILES

C1CC(N(C1)C2=NC3=C(C=NN3C=C2)N)C4=C(C=CC(=C4)F)F

2.1.5 Isomeric SMILES

C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)N)C4=C(C=CC(=C4)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1223404-88-3

2. 5-[(2r)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-amine

3. Mfcd30802505

4. Loxo101 Intermediate

5. Loxo101 Int.

6. Schembl2241164

7. C16h15f2n5

8. Amy12426

9. Ac3259

10. Bs-45255

11. Cs-0068879

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₅F₂N₅
Molecular Weight	315.32 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	315.12955182 g/mol
Monoisotopic Mass	315.12955182 g/mol
Topological Polar Surface Area	59.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	425
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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