GNE 9605 10mg

CAT: 0628-A14149-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0628-A14149-10Size:10 mg

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CAS Number

1536200-31-3

Chemical Information

Gne-9605

CAS Number	1536200-31-3
PubChem CID	76328936
IUPAC Name	2-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
Molecular Formula	C17H20ClF4N7O
Molecular Weight	449.8
XLogP	2.8
Topological Polar Surface Area	80.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	587

SMILES

CNC1=NC(=NC=C1C(F)(F)F)NC2=C(N(N=C2)[C@H]3CCN(C[C@@H]3F)C4COC4)Cl

InChI

InChI=1S/C17H20ClF4N7O/c1-23-15-10(17(20,21)22)4-24-16(27-15)26-12-5-25-29(14(12)18)13-2-3-28(6-11(13)19)9-7-30-8-9/h4-5,9,11,13H,2-3,6-8H2,1H3,(H2,23,24,26,27)/t11-,13-/m0/s1

InChIKey

PUXPEQJKNAWNQA-AAEUAGOBSA-N

Chemical Structure

2D Structure

CAS: 1536200-31-3

CID: 76328936

Formula: C17H20ClF4N7O

MW: 449.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	449.8
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	449.1353986
Monoisotopic Mass	449.1353986
Topological Polar Surface Area	80.1 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	587
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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