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Chemistry

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Also known as: 874819-74-6, Toceranib (phosphate), Toceranib phosphate [usan], Pha-291639e, 24f9pf7j3r, (z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-n-(2-(pyrrolidin-1-yl)ethyl)-1h-pyrrole-3-carboxamide phosphate

Molecular Formula

C₂₂H₂₈FN₄O₆P

Molecular Weight

494.5 g/mol

InChI Key

AOORBROPMMRREB-HBPAQXCTSA-N

FDA UNII

24F9PF7J3R

1 2D Structure

Toceranib Phosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide;phosphoric acid

2.1.2 InChI

InChI=1S/C22H25FN4O2.H3O4P/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27;1-5(2,3)4/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28);(H3,1,2,3,4)/b17-12-;

2.1.3 InChI Key

AOORBROPMMRREB-HBPAQXCTSA-N

2.1.4 Canonical SMILES

CC1=C(NC(=C1C(=O)NCCN2CCCC2)C)C=C3C4=C(C=CC(=C4)F)NC3=O.OP(=O)(O)O

2.1.5 Isomeric SMILES

CC1=C(NC(=C1C(=O)NCCN2CCCC2)C)/C=C\3/C4=C(C=CC(=C4)F)NC3=O.OP(=O)(O)O

2.2 Other Identifiers

2.2.1 UNII

24F9PF7J3R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Palladia

2. Su 11654

3. Su-11654

4. Su11654

2.3.2 Depositor-Supplied Synonyms

1. 874819-74-6

2. Toceranib (phosphate)

3. Toceranib Phosphate [usan]

4. Pha-291639e

5. 24f9pf7j3r

6. (z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-n-(2-(pyrrolidin-1-yl)ethyl)-1h-pyrrole-3-carboxamide Phosphate

7. Su11654

8. 5-[(z)-(5-fluoro-2-oxo-1h-indol-3-ylidene)methyl]-2,4-dimethyl-n-(2-pyrrolidin-1-ylethyl)-1h-pyrrole-3-carboxamide;phosphoric Acid

9. Toceranib Phosphate (usan)

10. Su 11654

11. Su-11654

12. Pha291639

13. Unii-24f9pf7j3r

14. Su11654 Phosphate

15. Pha 291639 Phosphate

16. Chembl2103833

17. Toceranib Phosphate [mi]

18. Toceranib Phosphate(su 11654)

19. Hy-10330a

20. Mfcd25372034

21. S5272

22. Akos037645104

23. Ccg-269649

24. Cs-1231

25. Toceranib Phosphate [green Book]

26. As-57142

27. Bt162330

28. D08544

29. Q27253845

30. (z)-5-((5-fluoro-2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl)-2,4-dimethyl-n-(2-pyrrolidin-1-ylethyl)-1h-pyrrole-3-carboxamide Phosphate

31. 1h-pyrrole-3-carboxamide, 5-((z)-(5-fluoro-1,2-dihydro-2-oxo-3h-indol-3-ylidene)methyl)-2,4-dimethyl-n-(2-(1-pyrrolidinyl)ethyl)-, Phosphate (1:1)

32. 5-((z)-(5-fluoro-2-oxo-1,2-dihydro-3h-indol-3-ylidene)methyl)-2,4-dimethyl-n-(2-(pyrrolidin-1-yl)ethyl)-1h-pyrrole-3-carboxamide Phosphate (1:1)

2.4 Create Date

2007-04-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈FN₄O₆P
Molecular Weight	494.5 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	494.17304979 g/mol
Monoisotopic Mass	494.17304979 g/mol
Topological Polar Surface Area	155 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	713
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2