VIC 1911

Synopsis, Chemistry

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Also known as: Tas-119, 1453099-83-6, Tas 119 [who-dd], 6a57j83j27, 4-piperidinecarboxylic acid, 1-(2,3-dichlorobenzoyl)-4-((5-fluoro-6-((5-methyl-1h-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-, 1-(2,3-dichlorobenzoyl)-4-((5-fluoro-6-((5-methyl-1h-pyrazol-3-yl)amino)pyridin-2-yl)methyl)piperidine-4-carboxylic acid

Molecular Formula

C₂₃H₂₂Cl₂FN₅O₃

Molecular Weight

506.4 g/mol

InChI Key

PLAVWQHGBMTMFR-UHFFFAOYSA-N

FDA UNII

6A57J83J27

1 2D Structure

VIC 1911

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]piperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30)

2.1.3 InChI Key

PLAVWQHGBMTMFR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=NN1)NC2=C(C=CC(=N2)CC3(CCN(CC3)C(=O)C4=C(C(=CC=C4)Cl)Cl)C(=O)O)F

2.2 Other Identifiers

2.2.1 UNII

6A57J83J27

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(2,3-dichlorobenzoyl)-4-((5-fluoro-6-((5-methyl-1h-pyrazol-3-yl)amino)pyridin-2-yl)methyl)piperidine-4-carboxylic Acid

2. Tas-119

2.3.2 Depositor-Supplied Synonyms

1. Tas-119

2. 1453099-83-6

3. Tas 119 [who-dd]

4. 6a57j83j27

5. 4-piperidinecarboxylic Acid, 1-(2,3-dichlorobenzoyl)-4-((5-fluoro-6-((5-methyl-1h-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-

6. 1-(2,3-dichlorobenzoyl)-4-((5-fluoro-6-((5-methyl-1h-pyrazol-3-yl)amino)pyridin-2-yl)methyl)piperidine-4-carboxylic Acid

7. Tas119

8. Chembl3692206

9. Schembl16341234

10. Unii-6a57j83j27

11. Gtpl12070

12. Vic1911

13. Ex-a5696

14. Vic 1911

15. Example 1 [us10092556b2]

16. Hy-137377

17. Cs-0138153

18. A936878

2.4 Create Date

2013-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₂Cl₂FN₅O₃
Molecular Weight	506.4 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	111
Heavy Atom Count	34
Formal Charge	0
Complexity	741
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