CAS 188416-20-8

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Also known as: 188416-20-8, 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride, (2r,3s/2s,3r)-3-(4-chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol hydrochloride, Ec 639-694-0, Dtxsid70677465, Bcp15216

Molecular Formula

C₁₆H₁₄Cl₂F₃N₅O

Molecular Weight

420.2 g/mol

InChI Key

ISUMRMYBGZGUMY-UHFFFAOYSA-N

1 2D Structure

CAS 188416-20-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride

2.1.2 InChI

InChI=1S/C16H13ClF3N5O.ClH/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19;/h2-4,6-9,26H,5H2,1H3;1H

2.1.3 InChI Key

ISUMRMYBGZGUMY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C1=C(C(=NC=N1)Cl)F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 188416-20-8

2. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride

3. (2r,3s/2s,3r)-3-(4-chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol Hydrochloride

4. Ec 639-694-0

5. Dtxsid70677465

6. Bcp15216

7. Mfcd11113103

8. Akos015900093

9. Ac-9025

10. 3-(6-chloro-5-fluoro-4-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol Hydrochloride (1:1)

11. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol,hydrochloride

12. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-olhydrochloride

13. Bs-49583

14. Db-021686

15. Cs-0449372

16. Ft-0686734

17. A24990

18. 469c294

19. (i<

20. 3-(6-chloro-5-fluoro-pyrimidin-4-yl)-2-(2,4-difluoro-phenyl)-1-[1,2,4]triazol-1-yl-butan-2-ol; Hydrochloride

21. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol Hcl

22. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol--hydrogen Chloride (1/1)

2.3 Create Date

2010-11-15

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄Cl₂F₃N₅O
Molecular Weight	420.2 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	419.0527500 g/mol
Monoisotopic Mass	419.0527500 g/mol
Topological Polar Surface Area	76.7 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	481
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2