4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

C27H26FN5O4 — CID 58146193

About 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (PubChem CID 58146193) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
• PubChem CID: 58146193
• Molecular Formula: C27H26FN5O4
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.20
• IUPAC Name: 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
• SMILES: Cn1ccc(CC(=O)c2ccc(Oc3cc(C(=O)Nc4ccn(C)n4)cc4c3CC(C)(C)O4)cc2F)n1
• InChI: InChI=1S/C27H26FN5O4/c1-27(2)15-20-23(11-16(12-24(20)37-27)26(35)29-25-8-10-33(4)31-25)36-18-5-6-19(21(28)14-18)22(34)13-17-7-9-32(3)30-17/h5-12,14H,13,15H2,1-4H3,(H,29,31,35)
• InChIKey: WPMYVBCVCLNCMR-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?

The IUPAC name of 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (CID 58146193) is 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.

What is the SMILES notation for 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?

The canonical SMILES for 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is Cn1ccc(CC(=O)c2ccc(Oc3cc(C(=O)Nc4ccn(C)n4)cc4c3CC(C)(C)O4)cc2F)n1.

What is the InChIKey of 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?

The InChIKey is WPMYVBCVCLNCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-27(2)15-20-23(11-16(12-24(20)37-27)26(35)29-25-8-10-33(4)31-25)36-18-5-6-19(21(28)14-18)22(34)13-17-7-9-32(3)30-17/h5-12,14H,13,15H2,1-4H3,(H,29,31,35).

What are the key properties of 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?

4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)acetyl]phenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 58146193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).