4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide

C26H21F4N3O5 — CID 154645118

About 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide

4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide (PubChem CID 154645118) has the molecular formula C26H21F4N3O5 and a molecular weight of 534.48 g/mol. Its IUPAC name is 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
• PubChem CID: 154645118
• Molecular Formula: C26H21F4N3O5
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.16
• IUPAC Name: 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide
• SMILES: [2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C2=CCCC2)cc(F)c1C(=O)Nc1ccnc(C(N)=O)c1
• InChI: InChI=1S/C26H21F4N3O5/c1-36-21-13-17(38-26(28,29)30)6-7-20(21)37-22-11-15(14-4-2-3-5-14)10-18(27)23(22)25(35)33-16-8-9-32-19(12-16)24(31)34/h4,6-13H,2-3,5H2,1H3,(H2,31,34)(H,32,33,35)/i1D3
• InChIKey: WHTZPEZUEYTQGT-FIBGUPNXSA-N
• XLogP: 5.84
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?

The IUPAC name of 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide (CID 154645118) is 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide is [2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C2=CCCC2)cc(F)c1C(=O)Nc1ccnc(C(N)=O)c1.

What is the InChIKey of 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?

The InChIKey is WHTZPEZUEYTQGT-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H21F4N3O5/c1-36-21-13-17(38-26(28,29)30)6-7-20(21)37-22-11-15(14-4-2-3-5-14)10-18(27)23(22)25(35)33-16-8-9-32-19(12-16)24(31)34/h4,6-13H,2-3,5H2,1H3,(H2,31,34)(H,32,33,35)/i1D3.

What are the key properties of 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide?

4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide has a molecular weight of 534.48 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(cyclopenten-1-yl)-2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 154645118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).