N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide

C23H26FN5O3 — CID 54643560

About N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide

N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide (PubChem CID 54643560) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
• PubChem CID: 54643560
• Molecular Formula: C23H26FN5O3
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.20
• IUPAC Name: N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
• SMILES: O=C(Cc1cccnc1)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO
• InChI: InChI=1S/C23H26FN5O3/c24-19-6-2-1-5-18(19)21-14-29(28-27-21)11-9-17-7-8-20(22(15-30)32-17)26-23(31)12-16-4-3-10-25-13-16/h1-6,10,13-14,17,20,22,30H,7-9,11-12,15H2,(H,26,31)/t17-,20-,22-/m1/s1
• InChIKey: MJPBAXXGMLUHIX-NQSCKRDGSA-N
• XLogP: 2.14
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide?

The IUPAC name of N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide (CID 54643560) is N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide.

What is the SMILES notation for N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide?

The canonical SMILES for N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide is O=C(Cc1cccnc1)N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3F)nn2)O[C@@H]1CO.

What is the InChIKey of N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide?

The InChIKey is MJPBAXXGMLUHIX-NQSCKRDGSA-N. The full InChI is InChI=1S/C23H26FN5O3/c24-19-6-2-1-5-18(19)21-14-29(28-27-21)11-9-17-7-8-20(22(15-30)32-17)26-23(31)12-16-4-3-10-25-13-16/h1-6,10,13-14,17,20,22,30H,7-9,11-12,15H2,(H,26,31)/t17-,20-,22-/m1/s1.

What are the key properties of N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide?

N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide has a molecular weight of 439.49 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 54643560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).