(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

C27H23F6N5O4 — CID 46869002

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;1-hydroxynaphthalene-2-carboxylic 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;1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 46869002) has the molecular formula C27H23F6N5O4 and a molecular weight of 595.50 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;1-hydroxynaphthalene-2-carboxylic acid.

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;1-hydroxynaphthalene-2-carboxylic acid
• PubChem CID: 46869002
• Molecular Formula: C27H23F6N5O4
• Molecular Weight: 595.50 g/mol
• Exact Mass: 595.17
• 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;1-hydroxynaphthalene-2-carboxylic acid
• SMILES: N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=C(O)c1ccc2ccccc2c1O
• InChI: InChI=1S/C16H15F6N5O.C11H8O3/c17-10-6-12(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;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h4,6,9H,1-3,5,7,23H2;1-6,12H,(H,13,14)/t9-;/m1./s1
• InChIKey: XJASDXMNLNFDLD-SBSPUUFOSA-N
• XLogP: 4.26
• TPSA: 134.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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;1-hydroxynaphthalene-2-carboxylic acid?

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;1-hydroxynaphthalene-2-carboxylic acid (CID 46869002) 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;1-hydroxynaphthalene-2-carboxylic acid.

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;1-hydroxynaphthalene-2-carboxylic acid?

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;1-hydroxynaphthalene-2-carboxylic acid is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=C(O)c1ccc2ccccc2c1O.

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;1-hydroxynaphthalene-2-carboxylic acid?

The InChIKey is XJASDXMNLNFDLD-SBSPUUFOSA-N. The full InChI is InChI=1S/C16H15F6N5O.C11H8O3/c17-10-6-12(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;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h4,6,9H,1-3,5,7,23H2;1-6,12H,(H,13,14)/t9-;/m1./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;1-hydroxynaphthalene-2-carboxylic 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;1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 595.50 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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;1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 46869002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).