1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-fluoro-3-[6-(3-methylpyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

2.1.2 InChI

InChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)

2.1.3 InChI Key

GNVVPYCWVLCWKV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(N=CC=C1)C2=CN3C(=NC(=N3)C4=C(C=CC(=C4)NC(=O)C5=C(N=C(O5)C)C)F)N=C2

2.2 Other Identifiers

2.2.1 UNII

OIK6I0DA01

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Lxe408

2. N-(4-fluoro-3-(6-(3-methylpyridin-2-yl)-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)phenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

2.3.2 Depositor-Supplied Synonyms

1. Lxe408

2. 1799330-15-6

3. Chembl4748352

4. Lxe-408

5. 5-oxazolecarboxamide, N-(4-fluoro-3-(6-(3-methyl-2-pyridinyl)(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)phenyl)-2,4-dimethyl-

6. N-(4-fluoro-3-(6-(3-methylpyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl)-2,4-dimethyloxazole-5-carboxamide

7. Unii-oik6i0da01

8. Schembl16822697

9. Bdbm50546340

10. Hy-131350

11. Cs-0133456

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₁₈FN₇O₂
Molecular Weight	443.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	443.15060100 g/mol
Monoisotopic Mass	443.15060100 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	702
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

LXE408