(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid

C22H24F3N5O6 — CID 23653254

About (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid (PubChem CID 23653254) has the molecular formula C22H24F3N5O6 and a molecular weight of 511.46 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid
• PubChem CID: 23653254
• Molecular Formula: C22H24F3N5O6
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.17
• IUPAC Name: (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid
• SMILES: CC(O)(CC(=O)O)CC(=O)O.C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C16H14F3N5O.C6H10O5/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-6(11,2-4(7)8)3-5(9)10/h2-5,7-10,25H,6H2,1H3;11H,2-3H2,1H3,(H,7,8)(H,9,10)/t10-,16+;/m0./s1
• InChIKey: WLXMUZFQSGBKAY-XVQZZTKGSA-N
• XLogP: 1.86
• TPSA: 171.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid?

The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid (CID 23653254) is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid.

What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid?

The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid is CC(O)(CC(=O)O)CC(=O)O.C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid?

The InChIKey is WLXMUZFQSGBKAY-XVQZZTKGSA-N. The full InChI is InChI=1S/C16H14F3N5O.C6H10O5/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-6(11,2-4(7)8)3-5(9)10/h2-5,7-10,25H,6H2,1H3;11H,2-3H2,1H3,(H,7,8)(H,9,10)/t10-,16+;/m0./s1.

What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid?

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid has a molecular weight of 511.46 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid is sourced from PubChem (CID 23653254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).