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CHEMISTRY
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4 Drugs in Development

4 Drugs in Development

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Chemistry

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Also known as: Stx-478, 2883540-92-7, N-(2-aminopyrimidin-5-yl)-n'-[(1r)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, Zwe, Agx9nkc8m9, Stx478

Molecular Formula

C₁₆H₁₂F₅N₅O₂

Molecular Weight

401.29 g/mol

InChI Key

LGPNQALKGDDVBD-CYBMUJFWSA-N

FDA UNII

AGX9NKC8M9

1 2D Structure

STX-478

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

2.1.2 InChI

InChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)12(9)28-11(6)13(16(19,20)21)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)/t13-/m1/s1

2.1.3 InChI Key

LGPNQALKGDDVBD-CYBMUJFWSA-N

2.1.4 Canonical SMILES

CC1=C(OC2=C1C=C(C=C2F)F)C(C(F)(F)F)NC(=O)NC3=CN=C(N=C3)N

2.1.5 Isomeric SMILES

CC1=C(OC2=C1C=C(C=C2F)F)[C@H](C(F)(F)F)NC(=O)NC3=CN=C(N=C3)N

2.2 Other Identifiers

2.2.1 UNII

AGX9NKC8M9

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-(2-aminopyrimidin-5-yl)-n'-((1r)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl)urea

2. Stx-478

2.3.2 Depositor-Supplied Synonyms

1. Stx-478

2. 2883540-92-7

3. N-(2-aminopyrimidin-5-yl)-n'-[(1r)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

4. Zwe

5. Agx9nkc8m9

6. Stx478

7. Gtpl12903

8. Glxc-27757

9. Ex-a7997

10. Stx-478?

11. Da-67814

12. Hy-156681

13. Cs-0889156

14. (r)-1-(2-aminopyrimidin-5-yl)-3-(1-(5,7-difluoro-3-methylbenzofuran-2-yl)-2,2,2-trifluoroethyl)urea

15. 1-(2-aminopyrimidin-5-yl)-3-[(1r)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

16. Urea, N-(2-amino-5-pyrimidinyl)-n'-[(1r)-1-(5,7-difluoro-3-methyl-2-benzofuranyl)-2,2,2-trifluoroethyl]-

2.4 Create Date

2023-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₂F₅N₅O₂
Molecular Weight	401.29 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	106
Heavy Atom Count	28
Formal Charge	0
Complexity	560
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