Zurletrectinib

Synopsis, Chemistry

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Also known as: Zurletrectinib [usan], Zvq44e2h6v, Icp-723, Zurletrectinib [inn], Chembl5095426, Schembl23368572

Molecular Formula

C₁₉H₁₉F₂N₇O₂

Molecular Weight

415.4 g/mol

InChI Key

OIBWCYRRWAMTRW-ITDIGPHOSA-N

FDA UNII

ZVQ44E2H6V

1 2D Structure

Zurletrectinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S,6R,14S)-4,9-difluoro-14-methyl-13-oxa-2,11,16,18,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one

2.1.2 InChI

InChI=1S/C19H19F2N7O2/c1-10-6-23-19(29)25-14-8-24-28-3-2-16(26-17(14)28)27-9-12(21)5-15(27)13-4-11(20)7-22-18(13)30-10/h2-4,7-8,10,12,15H,5-6,9H2,1H3,(H2,23,25,29)/t10-,12-,15+/m0/s1

2.1.3 InChI Key

OIBWCYRRWAMTRW-ITDIGPHOSA-N

2.1.4 Canonical SMILES

CC1CNC(=O)NC2=C3N=C(C=CN3N=C2)N4CC(CC4C5=C(O1)N=CC(=C5)F)F

2.1.5 Isomeric SMILES

C[C@H]1CNC(=O)NC2=C3N=C(C=CN3N=C2)N4C[C@H](C[C@@H]4C5=C(O1)N=CC(=C5)F)F

2.2 Other Identifiers

2.2.1 UNII

ZVQ44E2H6V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Zurletrectinib [usan]

2. Zvq44e2h6v

3. Icp-723

4. Zurletrectinib [inn]

5. Chembl5095426

6. Schembl23368572

7. Gtpl12389

8. 2403703-30-8

9. Example 1 [us20210147445a1]

10. Hy-148811

11. Cs-0641351

12. 10h-5,7-ethenopyrazolo[4,3-g]pyrido[3,2-m]pyrrolo[1,2-k][1,4,6,9,11]oxatetraazacyclotetradecin-11(12h)-one, 2,18-difluoro-1,2,3,13,14,19b-hexahydro-14-methyl-,(2s,14s,19br)-

2.4 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₉F₂N₇O₂
Molecular Weight	415.4 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	96.7
Heavy Atom Count	30
Formal Charge	0
Complexity	738
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1