[4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

C28H26F2N6O3 — CID 151002036

About [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

[4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 151002036) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
• PubChem CID: 151002036
• Molecular Formula: C28H26F2N6O3
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
• SMILES: O=C(c1ccc(C#Cc2cnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2)cc1)N1CCC[C@@H](O)C1
• InChI: InChI=1S/C28H26F2N6O3/c29-23-9-10-25(26(30)12-23)28(39,17-36-19-31-18-33-36)16-35-14-21(13-32-35)4-3-20-5-7-22(8-6-20)27(38)34-11-1-2-24(37)15-34/h5-10,12-14,18-19,24,37,39H,1-2,11,15-17H2/t24-,28?/m1/s1
• InChIKey: LUHOBTJNYWVHAB-RIBGEGAISA-N
• XLogP: 2.34
• TPSA: 109.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?

The IUPAC name of [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (CID 151002036) is [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.

What is the SMILES notation for [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?

The canonical SMILES for [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is O=C(c1ccc(C#Cc2cnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2)cc1)N1CCC[C@@H](O)C1.

What is the InChIKey of [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?

The InChIKey is LUHOBTJNYWVHAB-RIBGEGAISA-N. The full InChI is InChI=1S/C28H26F2N6O3/c29-23-9-10-25(26(30)12-23)28(39,17-36-19-31-18-33-36)16-35-14-21(13-32-35)4-3-20-5-7-22(8-6-20)27(38)34-11-1-2-24(37)15-34/h5-10,12-14,18-19,24,37,39H,1-2,11,15-17H2/t24-,28?/m1/s1.

What are the key properties of [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?

[4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 532.55 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]pyrazol-4-yl]ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 151002036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).