4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C33H26ClFN6O5 — CID 121348967

About 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348967) has the molecular formula C33H26ClFN6O5 and a molecular weight of 641.06 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348967
• Molecular Formula: C33H26ClFN6O5
• Molecular Weight: 641.06 g/mol
• Exact Mass: 640.16
• IUPAC Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CCOc1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1
• InChI: InChI=1S/C33H26ClFN6O5/c1-2-46-28-14-11-20(17-36-28)22-5-3-6-24-23(22)15-16-40(30(24)31(42)37-21-12-9-19(10-13-21)33(44)45)32(43)26-18-41(39-38-26)27-8-4-7-25(34)29(27)35/h3-14,17-18,30H,2,15-16H2,1H3,(H,37,42)(H,44,45)
• InChIKey: SRHCUHHMVYNQCG-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.06
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348967) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CCOc1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Nc2ccc(C(=O)O)cc2)cn1.

What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is SRHCUHHMVYNQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClFN6O5/c1-2-46-28-14-11-20(17-36-28)22-5-3-6-24-23(22)15-16-40(30(24)31(42)37-21-12-9-19(10-13-21)33(44)45)32(43)26-18-41(39-38-26)27-8-4-7-25(34)29(27)35/h3-14,17-18,30H,2,15-16H2,1H3,(H,37,42)(H,44,45).

What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 641.06 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).