Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate

C₂₇H₂₅N₇O₄ — CID 175002660

About Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate

Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate (PubChem CID 175002660) has the molecular formula C₂₇H₂₅N₇O₄ and a molecular weight of 511.54 g/mol. Its IUPAC name is propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate.

Molecular Properties

• Compound Name: Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate
• PubChem CID: 175002660
• Molecular Formula: C₂₇H₂₅N₇O₄
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.20
• IUPAC Name: propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate
• SMILES: CCCOC(=O)Cn1cnnc1-c1cccc(NC(=O)c2cc3c(-n4cnc(C5CC5)c4)cccc3o2)n1
• InChI: InChI=1S/C27H25N7O4/c1-2-11-37-25(35)14-34-16-29-32-26(34)19-5-3-8-24(30-19)31-27(36)23-12-18-21(6-4-7-22(18)38-23)33-13-20(28-15-33)17-9-10-17/h3-8,12-13,15-17H,2,9-11,14H2,1H3,(H,30,31,36)
• InChIKey: OCTRAWPKJZXSJZ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 129.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate?

The IUPAC name of Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate (CID 175002660) is propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate.

What is the SMILES notation for Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate?

The canonical SMILES for Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate is CCCOC(=O)Cn1cnnc1-c1cccc(NC(=O)c2cc3c(-n4cnc(C5CC5)c4)cccc3o2)n1.

What is the InChIKey of Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate?

The InChIKey is OCTRAWPKJZXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4/c1-2-11-37-25(35)14-34-16-29-32-26(34)19-5-3-8-24(30-19)31-27(36)23-12-18-21(6-4-7-22(18)38-23)33-13-20(28-15-33)17-9-10-17/h3-8,12-13,15-17H,2,9-11,14H2,1H3,(H,30,31,36).

What are the key properties of Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate?

Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate has a molecular weight of 511.54 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 175002660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175002660 — identifiers, structure, computed properties (public domain)

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