1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5S,7S)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)pyridin-2-yl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide

2.1.2 InChI

InChI=1S/C36H38F4N8O4/c1-20-10-11-28(36(38,39)40)44-33(20)45-34(52)27-14-35(37)18-43-29(50)9-7-5-4-6-8-23-12-24(25-15-41-22(3)42-16-25)13-26-31(21(2)49)46-48(32(23)26)17-30(51)47(27)19-35/h10-13,15-16,27H,4-9,14,17-19H2,1-3H3,(H,43,50)(H,44,45,52)/t27-,35-/m0/s1

2.1.3 InChI Key

MIQSHAJDMNBIJF-UXCMTWRGSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl23612869

2. Bdbm516746

3. Bdbm612392

4. Us11718626, Compound T-168

2.3 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₃₈F₄N₈O₄
Molecular Weight	722.7 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	152
Heavy Atom Count	52
Formal Charge	0
Complexity	1320
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

T-168

T-168

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