Rimegepant Sulfate

Synopsis, Chemistry

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Also known as: Nurtec odt, Rimegepant sulfate [usan], 1374024-48-2, 1383nm3q0h, Rimegepant sulfate (usan), 1-piperidinecarboxylic acid, 4-(2,3-dihydro-2-oxo-1h-imidazo(4,5-b)pyridin-1-yl)-, (5s,6s,9r)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta(b)pyridin-9-yl ester, sulfate, hydrate (2:1:3)

Molecular Formula

C₅₆H₆₄F₄N₁₂O₁₃S

Molecular Weight

1221.2 g/mol

InChI Key

SOGUOEZRYKUOHR-CQZKMDJHSA-N

FDA UNII

1383NM3Q0H

1 2D Structure

Rimegepant Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate;sulfuric acid;trihydrate

2.1.2 InChI

InChI=1S/2C28H28F2N6O3.H2O4S.3H2O/c2*29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37;1-5(2,3)4;;;/h2*1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37);(H2,1,2,3,4);3*1H2/t2*18-,22+,24-;;;;/m00..../s1

2.1.3 InChI Key

SOGUOEZRYKUOHR-CQZKMDJHSA-N

2.1.4 Canonical SMILES

C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.O.O.O.OS(=O)(=O)O

2.1.5 Isomeric SMILES

C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.O.O.O.OS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

1383NM3Q0H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (5s,6s,9r)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta(b)pyridin-9-yl 4-(2-oxo-2,3-dihydro-1h-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxylate

2. Bms-927711

3. Nurtec Odt

4. Rimegepant

2.3.2 Depositor-Supplied Synonyms

1. Nurtec Odt

2. Rimegepant Sulfate [usan]

3. 1374024-48-2

4. 1383nm3q0h

5. Rimegepant Sulfate (usan)

6. 1-piperidinecarboxylic Acid, 4-(2,3-dihydro-2-oxo-1h-imidazo(4,5-b)pyridin-1-yl)-, (5s,6s,9r)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta(b)pyridin-9-yl Ester, Sulfate, Hydrate (2:1:3)

7. Di((5s,6s,9r)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta(b)pyridin-9-yl 4-(2-oxo-2,3-dihydro-1h-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxylate), Monosulfate, Trihydrate

8. Unii-1383nm3q0h

9. Nurtec Odt (tn)

10. Rimegepant Sulfate Dihydrate

11. Chembl2364629

12. Dtxsid60160174

13. Rimegepant Sulfate [who-dd]

14. Rimegepant Sulfate [orange Book]

15. Rimegepant Hemisulfate Sesquihydrate

16. D10663

17. Rimegepant Hemisulfate Sesquihydrate [mi]

18. Q27251488

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₅₆H₆₄F₄N₁₂O₁₃S
Molecular Weight	1221.2 g/mol
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	8
Exact Mass	1220.43726396 g/mol
Monoisotopic Mass	1220.43726396 g/mol
Topological Polar Surface Area	313 Å²
Heavy Atom Count	86
Formal Charge	0
Complexity	973
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	6