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2D Structure
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

2D Structure

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 Weight 456.5 g/mol
Molecular Formula C24H26F2N4O3
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass456.19729703 g/mol
Monoisotopic Mass456.19729703 g/mol
Topological Polar Surface Area75.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1