CQ211

CAT: 0127-BUP05203-01Size: 1 mgDry Ice: NoHazardous: No

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CAS Number

2648986-65-4

Purity

=95%

Smiles

O=C1C2=C(C=3C(N1)=CC=C(C3)C=4C=CC(OC)=NC4)N(N=N2)C5=CC(C(F)(F)F)=C(C=C5)N6CCNCC6

Chemical Information

8-(6-Methoxypyridin-3-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,5-dihydro-4H-[1,2,3]triazolo[4,5-c]quinolin-4-one

CAS Number	2648986-65-4
PubChem CID	163408925
IUPAC Name	8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-triazolo[4,5-c]quinolin-4-one
Molecular Formula	C26H22F3N7O2
Molecular Weight	521.5
XLogP	3.5
Topological Polar Surface Area	97.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Heavy Atom Count	38
Formal Charge	0
Complexity	844

SMILES

COC1=NC=C(C=C1)C2=CC3=C(C=C2)NC(=O)C4=C3N(N=N4)C5=CC(=C(C=C5)N6CCNCC6)C(F)(F)F

InChI

InChI=1S/C26H22F3N7O2/c1-38-22-7-3-16(14-31-22)15-2-5-20-18(12-15)24-23(25(37)32-20)33-34-36(24)17-4-6-21(19(13-17)26(27,28)29)35-10-8-30-9-11-35/h2-7,12-14,30H,8-11H2,1H3,(H,32,37)

InChIKey

RGHLRMNPUGUZEY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2648986-65-4

CID: 163408925

Formula: C26H22F3N7O2

MW: 521.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	521.5
XLogP3	3.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	521.17870746
Monoisotopic Mass	521.17870746
Topological Polar Surface Area	97.2 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	844
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

Alternative Products

Catalog	Name
T63642-01	CQ211

CQ211

Chemical Information

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