Name: Name:3-Amino-4-(2,4,5-trifluorophenyl)butanylSitagliptin
Brand: Angene
SKU: AG01E6EA
Rating: 90 (10 reviews)

3-Amino-4-(2,4,5-trifluorophenyl)butanylSitagliptin

CAS No.:

2072867-07-1

Catalog Number:

AG01E6EA

Molecular Formula:

C26H23F9N6O2

Molecular Weight:

622.4854

Catalog Number:

AG01E6EA

Chemical Name:

3-Amino-4-(2,4,5-trifluorophenyl)butanylSitagliptin

CAS Number:

2072867-07-1

Molecular Formula:

C26H23F9N6O2

Molecular Weight:

622.4854

MDL Number:

MFCD30747642

IUPAC Name:

(3R)-3-amino-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide

InChI:

InChI=1S/C26H23F9N6O2/c27-16-9-20(31)18(29)5-12(16)3-14(36)7-23(42)37-15(4-13-6-19(30)21(32)10-17(13)28)8-24(43)40-1-2-41-22(11-40)38-39-25(41)26(33,34)35/h5-6,9-10,14-15H,1-4,7-8,11,36H2,(H,37,42)/t14-,15-/m1/s1

InChI Key:

KEGYDGSEECVTIB-HUUCEWRRSA-N

SMILES:

N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F

Complexity:

967

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

622.174g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

622.496g/mol

Monoisotopic Mass:

622.174g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

106A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3