Trelagliptin

CAT: 0127-BUP10357-02Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP10357-02Size:10 mg

Selected

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

Quick Request Actions

CAS Number

865759-25-7

Synonyms

SYR-472

Purity

=98%

Smiles

Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O

Chemical Information

Trelagliptin

Trelagliptin is a nitrile and a member of benzenes.

CAS Number	865759-25-7
PubChem CID	15983988
IUPAC Name	2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
Molecular Formula	C18H20FN5O2
Molecular Weight	357.4
XLogP	0.7
Topological Polar Surface Area	93.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	657

SMILES

CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCC[C@H](C3)N

InChI

InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1

InChIKey

IWYJYHUNXVAVAA-OAHLLOKOSA-N

Chemical Structure

2D Structure

CAS: 865759-25-7

CID: 15983988

Formula: C18H20FN5O2

MW: 357.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	357.4
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	357.16010306
Monoisotopic Mass	357.16010306
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	657
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes