LBS-008

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Also known as: Tinlarebant [usan], Lbs-008, Bpn-14967, 63wi9s8p1m, 1-(3-(4-(3,4-difluoro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-1h,4h,5h,6h,7h-pyrazolo(3,4-c)pyridin-6-yl)ethan-1-one, 1821327-95-0

Molecular Formula

C₂₁H₂₁F₅N₄O₂

Molecular Weight

456.4 g/mol

InChI Key

HAGSLCBZFRRBLS-UHFFFAOYSA-N

FDA UNII

63WI9S8P1M

1 2D Structure

LBS-008

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone

2.1.2 InChI

InChI=1S/C21H21F5N4O2/c1-11(31)30-9-6-14-16(10-30)27-28-19(14)20(32)29-7-4-12(5-8-29)13-2-3-15(22)18(23)17(13)21(24,25)26/h2-3,12H,4-10H2,1H3,(H,27,28)

2.1.3 InChI Key

HAGSLCBZFRRBLS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)N1CCC2=C(C1)NN=C2C(=O)N3CCC(CC3)C4=C(C(=C(C=C4)F)F)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

63WI9S8P1M

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tinlarebant [usan]

2. Lbs-008

3. Bpn-14967

4. 63wi9s8p1m

5. 1-(3-(4-(3,4-difluoro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-1h,4h,5h,6h,7h-pyrazolo(3,4-c)pyridin-6-yl)ethan-1-one

6. 1821327-95-0

7. Ethanone, 1-(3-((4-(3,4-difluoro-2-(trifluoromethyl)phenyl)-1-piperidinyl)carbonyl)-1,4,5,7-tetrahydro-6h-pyrazolo(3,4-c)pyridin-6-yl)

8. Tinlarebant [inn]

9. Unii-63wi9s8p1m

10. Chembl3967849

11. Schembl17223028

12. Bdbm249482

13. Who 11058

14. Us9434727, 80

15. Us9434727, 81

16. 1-(3-(4-(3,4-difluoro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-4,5-dihydro-1h-pyrazolo[3,4-c]pyridin-6(7h)-yl)ethanone

2.4 Create Date

2015-11-16

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁F₅N₄O₂
Molecular Weight	456.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	456.15846674 g/mol
Monoisotopic Mass	456.15846674 g/mol
Topological Polar Surface Area	69.3 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	715
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