Gemigliptin

CAT: 0127-BUP09794-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09794-02Size:10 mg

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CAS Number

911637-19-9

Synonyms

LC15-0444

MDL Number

MFCD19443742

Purity

=98%

Smiles

N[C@H](CN1CC(F)(F)CCC1=O)CC(=O)N1CCc2c(C1)nc(nc2C(F)(F)F)C(F)(F)F

Chemical Information

Gemigliptin

Gemigliptin is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid.

CAS Number	911637-19-9
PubChem CID	11953153
IUPAC Name	1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
Molecular Formula	C18H19F8N5O2
Molecular Weight	489.4
XLogP	0.7
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	4
Heavy Atom Count	33
Formal Charge	0
Complexity	746

SMILES

C1CC(CN(C1=O)C[C@H](CC(=O)N2CCC3=C(C2)N=C(N=C3C(F)(F)F)C(F)(F)F)N)(F)F

InChI

InChI=1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/t9-/m0/s1

InChIKey

ZWPRRQZNBDYKLH-VIFPVBQESA-N

Chemical Structure

2D Structure

CAS: 911637-19-9

CID: 11953153

Formula: C18H19F8N5O2

MW: 489.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	489.4
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	4
Exact Mass	489.14110016
Monoisotopic Mass	489.14110016
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	746
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