1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide

2.1.2 InChI

InChI=1S/C27H21F2N5O/c1-17-6-4-11-25(32-17)27-21(18-12-13-30-24-10-3-2-7-19(18)24)15-34(33-27)16-26(35)31-14-20-22(28)8-5-9-23(20)29/h2-13,15H,14,16H2,1H3,(H,31,35)

2.1.3 InChI Key

QGXRIRYULXOGDQ-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

SF6HGC94LK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2647949-48-0

2. Ontunisertib [inn]

3. Sf6hgc94lk

4. Agmb-129

5. Orb2944887

6. Schembl28822081

7. Gtpl13846

8. Org-129

9. Bdbm739530

10. Us12297186, Example 24

11. Ex-a16343

12. Example 26 [wo2021105317a1]

13. Hy-168990

14. 1h-pyrazole-1-acetamide, N-[(2,6-difluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)-4-(4-quinolinyl)-

15. N-(2,6-difluorobenzyl)-2-(3-(6-methylpyridin-2-yl)-4-(quinolin-4-yl)-1h-pyrazol-1-yl)acetamide

16. N-[(2,6-difluorophenyl)methyl]-2-[3-(6-methylpyridin-2-yl)-4-quinolin-4-ylpyrazol-1-yl]acetamide

17. N-[(2,6-difluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)-4-(4-quinolinyl)-1h-pyrazole-1-acetamide

2.4 Create Date

2021-11-10

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₁F₂N₅O
Molecular Weight	469.5 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	72.7
Heavy Atom Count	35
Formal Charge	0
Complexity	703
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Ontunisertib

Ontunisertib

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