1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,3-dimethyl-N-[6-methyl-5-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxypyridin-2-yl]-2-oxopyrrolidine-1-carboxamide

2.1.2 InChI

InChI=1S/C22H24N6O3/c1-14-18(31-16-7-9-23-17(11-16)15-12-24-27(4)13-15)5-6-19(25-14)26-21(30)28-10-8-22(2,3)20(28)29/h5-7,9,11-13H,8,10H2,1-4H3,(H,25,26,30)

2.1.3 InChI Key

NXFPMDWYDKHFMM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=N1)NC(=O)N2CCC(C2=O)(C)C)OC3=CC(=NC=C3)C4=CN(N=C4)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl21425530

2. Hy-153920

3. Cs-0866823

2.3 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₄N₆O₃
Molecular Weight	420.5 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	102
Heavy Atom Count	31
Formal Charge	0
Complexity	674
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

Pimicotinib

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