BLU-5937

Synopsis, Chemistry

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Also known as: Schembl19599628, Gtpl11232, Blu5937, Neo5937, Hy-135976, Cs-0119082

Molecular Formula

C₂₄H₂₆F₂N₄O₃

Molecular Weight

456.5 g/mol

InChI Key

HHJIZLMOCIYWJF-HNNXBMFYSA-N

1 2D Structure

BLU-5937

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate

2.1.2 InChI

InChI=1S/C24H26F2N4O3/c1-14-6-8-30-19(10-15-5-4-7-29(13-15)24(32)33-3)22(28-20(30)9-14)21-17(25)11-16(12-18(21)26)23(31)27-2/h6,8-9,11-12,15H,4-5,7,10,13H2,1-3H3,(H,27,31)/t15-/m0/s1

2.1.3 InChI Key

HHJIZLMOCIYWJF-HNNXBMFYSA-N

2.1.4 Canonical SMILES

CC1=CC2=NC(=C(N2C=C1)CC3CCCN(C3)C(=O)OC)C4=C(C=C(C=C4F)C(=O)NC)F

2.1.5 Isomeric SMILES

CC1=CC2=NC(=C(N2C=C1)C[C@@H]3CCCN(C3)C(=O)OC)C4=C(C=C(C=C4F)C(=O)NC)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl19599628

2. Gtpl11232

3. Blu5937

4. Neo5937

5. Hy-135976

6. Cs-0119082

7. 2417288-67-4

8. Methyl (3s)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate

2.3 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₆F₂N₄O₃
Molecular Weight	456.5 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	456.19729703 g/mol
Monoisotopic Mass	456.19729703 g/mol
Topological Polar Surface Area	75.9 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	701
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1