1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile

2.1.2 InChI

InChI=1S/C17H19FN6O/c1-11-16(25)24(9-13-7-14(18)5-4-12(13)8-19)17(22-21-11)23-6-2-3-15(20)10-23/h4-5,7,15H,2-3,6,9-10,20H2,1H3/t15-/m1/s1

2.1.3 InChI Key

IXSWMXRAIPXMRH-OAHLLOKOSA-N

2.1.4 Canonical SMILES

CC1=NN=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCCC(C3)N

2.1.5 Isomeric SMILES

CC1=NN=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCC[C@H](C3)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl2020371

2. (r)-2((3-(3-aminopiperidin-1-yl)-6-methyl-5-oxo-1,2,4-triazin-4(5h)-yl)methyl)-4-fluorobenzonitrile

2.3 Create Date

2011-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₉FN₆O
Molecular Weight	342.4 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	342.16043741 g/mol
Monoisotopic Mass	342.16043741 g/mol
Topological Polar Surface Area	98.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	638
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

Fotagliptin