Deucrictibant

Synopsis, Chemistry

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Also known as: Deucrictibant [inn], 69gca2kx22, Pha-121, Unii-69gca2kx22, Phvs-719, Pha-022121

Molecular Formula

C₂₅H₂₃ClF₃N₅O₃

Molecular Weight

534.9 g/mol

InChI Key

ZTCLCSCHTACERP-WTDRUJNCSA-N

FDA UNII

69GCA2KX22

1 2D Structure

Deucrictibant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide

2.1.2 InChI

InChI=1S/C25H23ClF3N5O3/c1-13-7-18(24-30-12-31-34(24)3)16-5-4-6-21(23(16)32-13)36-10-19-17(8-15(27)9-20(19)26)14(2)33-22(35)11-37-25(28)29/h4-9,12,14,25H,10-11H2,1-3H3,(H,33,35)/t14-/m0/s1/i14D

2.1.3 InChI Key

ZTCLCSCHTACERP-WTDRUJNCSA-N

2.1.4 Canonical SMILES

CC1=CC(=C2C=CC=C(C2=N1)OCC3=C(C=C(C=C3Cl)F)C(C)NC(=O)COC(F)F)C4=NC=NN4C

2.1.5 Isomeric SMILES

[2H][C@](C)(C1=C(C(=CC(=C1)F)Cl)COC2=CC=CC3=C(C=C(N=C32)C)C4=NC=NN4C)NC(=O)COC(F)F

2.2 Other Identifiers

2.2.1 UNII

69GCA2KX22

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Deucrictibant [inn]

2. 69gca2kx22

3. Pha-121

4. Unii-69gca2kx22

5. Phvs-719

6. Pha-022121

7. 2340111-58-0

8. (s)-n-(1-deutero-1-(3-chloro-5-fluoro-2-((2-methyl-4-(1-methyl-1h-1,2,4-triazol-5-yl)quinolin-8-yloxy)methyl)phenyl)ethyl)-2-(difluoromethoxy)acetamide

9. Acetamide, N-((1s)-1-(3-chloro-5-fluoro-2-(((2-methyl-4-(1-methyl-1h-1,2,4-triazol-5-yl)-8-quinolinyl)oxy)methyl)phenyl)ethyl-1-d)-2-(difluoromethoxy)-

10. Chembl5095059

11. Schembl22320140

12. Gtpl12421

13. Glxc-26832

14. Pha022121

15. Hy-145562

16. Cs-0376051

17. N-[(1s)-1-[3-chloro-5-fluoro-2-({[2-methyl-4-(1-methyl-1h-1,2,4-triazol-5-yl)quinolin-8-yl]oxy}methyl)phenyl](1-2h)ethyl]-2-(difluoromethoxy)acetamide

18. N-[(1s)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide

2.4 Create Date

2020-09-28

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₃ClF₃N₅O₃
Molecular Weight	534.9 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	91.2
Heavy Atom Count	37
Formal Charge	0
Complexity	758
Isotope Atom Count	1
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