ALLO-2

CAT: 0127-BUP15269-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP15269-05Size:100 mg

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CAS Number

1357350-60-7

Purity

=98%

Smiles

FC(F)(F)Oc1ccc(cc1)-c1ccnc(Nc2ccc3[nH]ncc3c2)n1

Chemical Information

(1H-Indazol-5-yl)-[4-(4-trifluoromethoxyphenyl)pyrimidin-2-yl]amine

CAS Number	1357350-60-7
PubChem CID	76848956
IUPAC Name	N-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine
Molecular Formula	C18H12F3N5O
Molecular Weight	371.3
XLogP	4.6
Topological Polar Surface Area	75.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	486

SMILES

C1=CC(=CC=C1C2=NC(=NC=C2)NC3=CC4=C(C=C3)NN=C4)OC(F)(F)F

InChI

InChI=1S/C18H12F3N5O/c19-18(20,21)27-14-4-1-11(2-5-14)15-7-8-22-17(25-15)24-13-3-6-16-12(9-13)10-23-26-16/h1-10H,(H,23,26)(H,22,24,25)

InChIKey

QTYGEBIJNWMVCW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1357350-60-7

CID: 76848956

Formula: C18H12F3N5O

MW: 371.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	371.3
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	371.09939451
Monoisotopic Mass	371.09939451
Topological Polar Surface Area	75.7 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	486
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