(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate

C34H33F6N5O7 — CID 86647024

IUPAC(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate
SMILESCc1ccc(OC(=O)[C@H](O)[C@@H](O)C(=O)Oc2ccc(C)cc2)cc1.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H18O6.C16H15F6N5O/c1-11-3-7-13(8-4-11)23-17(21)15(19)16(20)18(22)24-14-9-5-12(2)6-10-14;17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h3-10,15-16,19-20H,1-2H3;4,6,9H,1-3,5,7,23H2/t15-,16-;9-/m11/s1
InChIKeyFOFCFEKWHBRWIO-OWRDKGHOSA-N
MW737.65 g/mol
LogP3.55
Rot. Bonds9

About (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate

(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate (PubChem CID 86647024) has the molecular formula C34H33F6N5O7 and a molecular weight of 737.65 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate
PubChem CID86647024
Molecular FormulaC34H33F6N5O7
Molecular Weight737.65 g/mol
Exact Mass737.23
IUPAC Name(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate
SMILESCc1ccc(OC(=O)[C@H](O)[C@@H](O)C(=O)Oc2ccc(C)cc2)cc1.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H18O6.C16H15F6N5O/c1-11-3-7-13(8-4-11)23-17(21)15(19)16(20)18(22)24-14-9-5-12(2)6-10-14;17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h3-10,15-16,19-20H,1-2H3;4,6,9H,1-3,5,7,23H2/t15-,16-;9-/m11/s1
InChIKeyFOFCFEKWHBRWIO-OWRDKGHOSA-N
XLogP3.55
TPSA170.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.65
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate with MolForge

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Related Compounds

3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formaldehyde
CID 143429048
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one acetate
CID 86647026
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
CID 11306690
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one sulfate
CID 71724478
Rac-Sitagliptin Phosphate
CID 75086476
3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 20628271
3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 20628250
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;methane;3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 158126423
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-hydroxynaphthalene-2-carboxylic acid
CID 46869002
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
CID 71253039
(3R)-3-amino-4-(3,4-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride
CID 11487118
(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 66552084

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate?
The IUPAC name of (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate (CID 86647024) is (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate.
What is the SMILES notation for (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate?
The canonical SMILES for (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate is Cc1ccc(OC(=O)[C@H](O)[C@@H](O)C(=O)Oc2ccc(C)cc2)cc1.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate?
The InChIKey is FOFCFEKWHBRWIO-OWRDKGHOSA-N. The full InChI is InChI=1S/C18H18O6.C16H15F6N5O/c1-11-3-7-13(8-4-11)23-17(21)15(19)16(20)18(22)24-14-9-5-12(2)6-10-14;17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h3-10,15-16,19-20H,1-2H3;4,6,9H,1-3,5,7,23H2/t15-,16-;9-/m11/s1.
What are the key properties of (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate?
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate has a molecular weight of 737.65 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 86647024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).