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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Smp-114, 215174-50-8, Rimacalib [inn], Cid 10157465, Bz76j3n815, N'-[3-[(1s)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide

Molecular Formula

C₂₂H₂₃FN₄O₂

Molecular Weight

394.4 g/mol

InChI Key

MYTIJGWONQOOLC-HNNXBMFYSA-N

FDA UNII

BZ76J3N815

Rimacalib has been used in trials studying the treatment of Rheumatoid Arthritis (RA).

1 2D Structure

Rimacalib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N'-[3-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide

2.1.2 InChI

InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1

2.1.3 InChI Key

MYTIJGWONQOOLC-HNNXBMFYSA-N

2.1.4 Canonical SMILES

CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=NOC(=C3)N=C(N)N4CCOCC4

2.1.5 Isomeric SMILES

C[C@@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=NOC(=C3)/N=C(\N)/N4CCOCC4

2.2 Other Identifiers

2.2.1 UNII

BZ76J3N815

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N'-(3-((1s)-1-(2-fluoro-4-biphenylyl)ethyl)-1,2-oxazol-5-yl)-4-morpholinecarboximidamide

2. Smp-114

2.3.2 Depositor-Supplied Synonyms

1. Smp-114

2. 215174-50-8

3. Rimacalib [inn]

4. Cid 10157465

5. Bz76j3n815

6. N'-[3-[(1s)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide

7. N-(3-((1s)-1-(2-fluorobiphenyl-4-yl)ethyl)-1,2-oxazol-5-yl)morpholine-4-carboximidamide

8. 4-morpholinecarboximidamide, N-(3-((1s)-1-(2-fluoro(1,1'-biphenyl)-4-yl)ethyl)-5-isoxazolyl)-

9. Smp 114

10. Sm-114

11. Unii-bz76j3n815

12. Schembl4179253

13. Chembl2107772

14. Db12571

15. Hy-100779

16. Cs-0020416

17. N'-(3-((1s)-1-(2-fluoro-4-biphenylyl)ethyl)-1,2-oxazol-5-yl)-4-morpholinecarboximidamide

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃FN₄O₂
Molecular Weight	394.4 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	394.18050415 g/mol
Monoisotopic Mass	394.18050415 g/mol
Topological Polar Surface Area	76.9 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	551
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1