5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide

C28H26F2N4O3 — CID 134474423

About 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide

5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide (PubChem CID 134474423) has the molecular formula C28H26F2N4O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide
• PubChem CID: 134474423
• Molecular Formula: C28H26F2N4O3
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.20
• IUPAC Name: 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide
• SMILES: Cc1cccc(F)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)c1ccccc1
• InChI: InChI=1S/C28H26F2N4O3/c1-17-9-8-12-21(29)26(17)31-27(35)20-15-22(30)23(34-28(36)33-14-7-6-13-25(33)32-34)16-24(20)37-18(2)19-10-4-3-5-11-19/h3-5,8-12,15-16,18H,6-7,13-14H2,1-2H3,(H,31,35)/t18-/m0/s1
• InChIKey: IVIPHRSTYHYZFE-SFHVURJKSA-N
• XLogP: 5.35
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide?

The IUPAC name of 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide (CID 134474423) is 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide.

What is the SMILES notation for 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide?

The canonical SMILES for 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide is Cc1cccc(F)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)c1ccccc1.

What is the InChIKey of 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide?

The InChIKey is IVIPHRSTYHYZFE-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26F2N4O3/c1-17-9-8-12-21(29)26(17)31-27(35)20-15-22(30)23(34-28(36)33-14-7-6-13-25(33)32-34)16-24(20)37-18(2)19-10-4-3-5-11-19/h3-5,8-12,15-16,18H,6-7,13-14H2,1-2H3,(H,31,35)/t18-/m0/s1.

What are the key properties of 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide?

5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 504.54 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 134474423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).