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CHEMISTRY
Discover Molecule Insights

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Chemistry

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Also known as: Inaxaplin [inn], S2sj2rvz6y, 2446816-88-0, Unii-s2sj2rvz6y, Schembl22118376, Ex-a6319

Molecular Formula

C₂₁H₁₈F₃N₃O₃

Molecular Weight

417.4 g/mol

InChI Key

CTXLPYZCBOVVQK-UZLBHIALSA-N

FDA UNII

S2SJ2RVZ6Y

1 2D Structure

Inaxaplin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide

2.1.2 InChI

InChI=1S/C21H18F3N3O3/c22-11-3-1-10(2-4-11)18-13(14-7-12(23)8-15(24)19(14)27-18)5-6-17(29)26-20-16(28)9-25-21(20)30/h1-4,7-8,16,20,27-28H,5-6,9H2,(H,25,30)(H,26,29)/t16-,20+/m1/s1

2.1.3 InChI Key

CTXLPYZCBOVVQK-UZLBHIALSA-N

2.1.4 Canonical SMILES

C1C(C(C(=O)N1)NC(=O)CCC2=C(NC3=C2C=C(C=C3F)F)C4=CC=C(C=C4)F)O

2.1.5 Isomeric SMILES

C1[C@H]([C@@H](C(=O)N1)NC(=O)CCC2=C(NC3=C2C=C(C=C3F)F)C4=CC=C(C=C4)F)O

2.2 Other Identifiers

2.2.1 UNII

S2SJ2RVZ6Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Inaxaplin [inn]

2. S2sj2rvz6y

3. 2446816-88-0

4. Unii-s2sj2rvz6y

5. Schembl22118376

6. Ex-a6319

7. Hy-132820

8. Cs-0204094

9. 3-(5,7-difluoro-2-(4-fluorophenyl)-1h-indol-3-yl)-n-((3s,4r)-4-hydroxy-2-oxopyrrolidin-3-yl)propanamide

2.4 Create Date

2020-08-12

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₈F₃N₃O₃
Molecular Weight	417.4 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	417.13002593 g/mol
Monoisotopic Mass	417.13002593 g/mol
Topological Polar Surface Area	94.2 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	646
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