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Also known as: 1673571-51-1, Kar5585, Kar-5585, Rodatristat ethyl [usan], 507fy6ol37, 2,8-diazaspiro(4.5)decane-3-carboxylic acid, 8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, ethyl ester, (3s)-

Molecular Formula

C₂₉H₃₁ClF₃N₅O₃

Molecular Weight

590.0 g/mol

InChI Key

TZSZZENYCISATO-WIOPSUGQSA-N

FDA UNII

507FY6OL37

1 2D Structure

Rodatristat Ethyl

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

2.1.2 InChI

InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1

2.1.3 InChI Key

TZSZZENYCISATO-WIOPSUGQSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1CC2(CCN(CC2)C3=CC(=NC(=N3)N)OC(C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1

2.1.5 Isomeric SMILES

CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1

2.2 Other Identifiers

2.2.1 UNII

507FY6OL37

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3s)-8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-2,8-diazaspiro(4.5)decane-3-carboxylic Acid

2. 2,8-diazaspiro(4.5)decane-3-carboxylic Acid, 8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, (3s)-

3. Kar5585

4. Rodatristat

2.3.2 Depositor-Supplied Synonyms

1. 1673571-51-1

2. Kar5585

3. Kar-5585

4. Rodatristat Ethyl [usan]

5. 507fy6ol37

6. 2,8-diazaspiro(4.5)decane-3-carboxylic Acid, 8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, Ethyl Ester, (3s)-

7. Rodatristat Ethyl (usan)

8. Ethyl (3s)-8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro(4.5)decane-3-carboxylate

9. Ethyl (3s)-8-[2-amino-6-[(1r)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

10. Ethyl (s)-8-(2-amino-6-((r)-1-(5-chloro-[1,1'-biphenyl]-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylate

11. Unii-507fy6ol37

12. Chembl4069704

13. Schembl16573975

14. Gtpl10646

15. Rvt-1201

16. Compound 15b [pmid: 28041831]

17. Hy-101124

18. Cs-0020885

19. D11318

20. (s)-ethyl 8-(2-amino-6-((r)-1-(5-chloro-[1,1'-biphenyl]-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylate

2.4 Create Date

2015-11-23

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₁ClF₃N₅O₃
Molecular Weight	590.0 g/mol
XLogP3	6.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	589.2067520 g/mol
Monoisotopic Mass	589.2067520 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	871
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1