ONO-8590580 25mg

CAT: 0628-A19337-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A19337-25Size:25 mg

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

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CAS Number

1802661-73-9

Chemical Information

Ono-8590580

GABA A alpha 5 receptor negative allosteric modulator

CAS Number	1802661-73-9
PubChem CID	118278442
IUPAC Name	3-(cyclopropylmethyl)-6-fluoro-7-methyl-N-[5-(1-methylimidazol-4-yl)-2-pyridinyl]benzimidazol-5-amine
Molecular Formula	C21H21FN6
Molecular Weight	376.4
XLogP	3.1
Topological Polar Surface Area	60.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	545

SMILES

CC1=C(C(=CC2=C1N=CN2CC3CC3)NC4=NC=C(C=C4)C5=CN(C=N5)C)F

InChI

InChI=1S/C21H21FN6/c1-13-20(22)16(7-18-21(13)25-12-28(18)9-14-3-4-14)26-19-6-5-15(8-23-19)17-10-27(2)11-24-17/h5-8,10-12,14H,3-4,9H2,1-2H3,(H,23,26)

InChIKey

INGJMHPGMVUEKY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1802661-73-9

CID: 118278442

Formula: C21H21FN6

MW: 376.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	376.4
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	376.18117286
Monoisotopic Mass	376.18117286
Topological Polar Surface Area	60.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	545
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