1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[5-(3-ethoxypyridin-2-yl)oxypyridin-3-yl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide

2.1.2 InChI

InChI=1S/C21H21N5O4/c1-2-29-18-4-3-6-23-21(18)30-17-8-14(9-22-12-17)19-24-10-15(11-25-19)20(27)26-16-5-7-28-13-16/h3-4,6,8-12,16H,2,5,7,13H2,1H3,(H,26,27)/t16-/m0/s1

2.1.3 InChI Key

UKBQFBRPXKGJPY-INIZCTEOSA-N

2.1.4 Canonical SMILES

CCOC1=C(N=CC=C1)OC2=CN=CC(=C2)C3=NC=C(C=N3)C(=O)NC4CCOC4

2.1.5 Isomeric SMILES

CCOC1=C(N=CC=C1)OC2=CN=CC(=C2)C3=NC=C(C=N3)C(=O)N[C@H]4CCOC4

2.2 Other Identifiers

2.2.1 UNII

BSOIY5AKQW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ervogastat [inn]

2. Bsoiy5akqw

3. 2186700-33-2

4. Pf-06865571

5. 2-(5-((3-ethoxypyridin-2-yl)oxy)pyridin-3-yl)-n-((3s)-oxolan3-yl)pyrimidine-5-carboxamide

6. 5-pyrimidinecarboxamide, 2-(5-((3-ethoxy-2-pyridinyl)oxy)-3-pyridinyl)-n-((3s)-tetrahydro-3-furanyl)-

7. Unii-bsoiy5akqw

8. Chembl4760665

9. Schembl19875384

10. Us10071992, Example 1

11. Bdbm276750

12. Us10071992, Example 3.4

13. At28030

14. (s)-2-(5-((3-ethoxypyridin-2-yl)oxy)pyridin-3-yl)-n-(tetrahydrofuran-3-yl)pyrimidine-5-carboxamide

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁N₅O₄
Molecular Weight	407.4 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	407.15935417 g/mol
Monoisotopic Mass	407.15935417 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	546
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

Ervogastat

Ervogastat

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