Auglurant

CAT: 0926-WFC33704-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-WFC33704-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1396337-04-4

MDL Number

MFCD28386341

Smiles

CC1=CC (=CC (=N1) C (=O) NC2=NC=C (C=C2) F) OC3=CN=CN=C3

Molecular Formula

C16H12FN5O2

Molecular Weight

325.3 g/mol

Controlled

Chemical Information

Auglurant

a negative allosteric modulator of mGlu5 receptors; structure in first source

CAS Number	1396337-04-4
PubChem CID	60168069
IUPAC Name	N-(5-fluoro-2-pyridinyl)-6-methyl-4-pyrimidin-5-yloxypyridine-2-carboxamide
Molecular Formula	C16H12FN5O2
Molecular Weight	325.30
XLogP	1.6
Topological Polar Surface Area	89.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	421

SMILES

CC1=CC(=CC(=N1)C(=O)NC2=NC=C(C=C2)F)OC3=CN=CN=C3

InChI

InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)

InChIKey

RBAHIIPVJVMACF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1396337-04-4

CID: 60168069

Formula: C16H12FN5O2

MW: 325.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	325.30
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	325.09750280
Monoisotopic Mass	325.09750280
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	421
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
Compound Is Canonicalized	Yes