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Chemistry

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Also known as: Kin-2787 free base, 2vpx8hl8ab, Exarafenib [inn], Unii-2vpx8hl8ab, Schembl23275448, Gtpl12095

Molecular Formula

C₂₆H₃₄F₃N₅O₃

Molecular Weight

521.6 g/mol

InChI Key

GZMYLSJUNSCMTD-MOPGFXCFSA-N

FDA UNII

2VPX8HL8AB

1 2D Structure

Exarafenib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

2.1.2 InChI

InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1

2.1.3 InChI Key

GZMYLSJUNSCMTD-MOPGFXCFSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)NC(=O)N2CCC(C2)CC(F)(F)F)C3=CC(=NC(=C3)N4CCOCC4)NC(C)CO

2.1.5 Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)N2CC[C@H](C2)CC(F)(F)F)C3=CC(=NC(=C3)N4CCOCC4)N[C@H](C)CO

2.2 Other Identifiers

2.2.1 UNII

2VPX8HL8AB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Kin-2787 Free Base

2. 2vpx8hl8ab

3. Exarafenib [inn]

4. Unii-2vpx8hl8ab

5. Schembl23275448

6. Gtpl12095

7. Bdbm514652

8. Us11098031, Example 14

9. Example 14 [wo2021081375a1]

10. Hy-147268

11. Cs-0542473

12. (3s)-n-(3-(2-(((2r)-1-hydroxypropan-2-yl)amino)-6- (morpholin-4-yl)pyridin-4-yl)-4-methylphenyl)-3-(2,2,2- Trifluoroethyl)pyrrolidine-1-carboxamide

13. (3s)-n-[3-[2-[[(2r)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

14. (s)-n-(3-(2-(((r)-1-hydroxypropan-2- Yl)amino)-6-morpholinopyridin-4-yl)-4- Methylphenyl)-3-(2,2,2- Trifluoroethyl)pyrrolidine-1-carboxamide

15. 1-pyrrolidinecarboxamide, N-(3-(2-(((1r)-2-hydroxy-1-methylethyl)amino)-6-(4-morpholinyl)-4-pyridinyl)-4-methylphenyl)-3-(2,2,2-trifluoroethyl)-, (3s)-

16. 2639957-39-2

2.4 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₄F₃N₅O₃
Molecular Weight	521.6 g/mol
XLogP3	4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	521.26137445 g/mol
Monoisotopic Mass	521.26137445 g/mol
Topological Polar Surface Area	90 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	739
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1