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Chemistry

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Also known as: Xl092, 2367004-54-2, Jun04542, Xl-092, Cl-092, Zanzalintinib [inn]

Molecular Formula

C₂₉H₂₅FN₄O₅

Molecular Weight

528.5 g/mol

InChI Key

JSPCKALGNNVYOO-UHFFFAOYSA-N

1 2D Structure

Encoberminogene Rezmadenovec

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

2.1.2 InChI

InChI=1S/C29H25FN4O5/c1-31-26(35)22-15-21-23(16-25(22)38-2)32-14-11-24(21)39-20-9-7-19(8-10-20)34-28(37)29(12-13-29)27(36)33-18-5-3-17(30)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H,33,36)(H,34,37)

2.1.3 InChI Key

JSPCKALGNNVYOO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC(=O)C1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Xl092

2. 2367004-54-2

3. Jun04542

4. Xl-092

5. Cl-092

6. Zanzalintinib [inn]

7. Unii-kc2jc2za04

8. Kc2jc2za04

9. Schembl21200856

10. Xl 092 [who-dd]

11. Gtpl12093

12. Ex-a5029

13. Nsc828252

14. Nsc-828252

15. Compound 8 [wo2019148044a1]

16. Ac-36753

17. Hy-138696

18. Cs-0167112

19. 1,1-cyclopropanedicarboxamide, N-(4-fluorophenyl)-n'-(4-((7-methoxy-6-((methylamino)carbonyl)-4-quinolinyl)oxy)phenyl)-

20. 1-n'-(4-fluorophenyl)-1-n-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

21. N-(4-fluorophenyl)-n'-(4-((7-methoxy-6- (methylcarbamoyl)quinolin-4- Yl)oxy)phenyl)cyclopropane-1,1-dicarboxamide

2.3 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₅FN₄O₅
Molecular Weight	528.5 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	528.18089807 g/mol
Monoisotopic Mass	528.18089807 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	885
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1