4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C33H23ClFN7O4 — CID 121348886

About 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348886) has the molecular formula C33H23ClFN7O4 and a molecular weight of 636.04 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-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-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348886
• Molecular Formula: C33H23ClFN7O4
• Molecular Weight: 636.04 g/mol
• Exact Mass: 635.15
• IUPAC Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cccc5cn[nH]c45)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
• InChI: InChI=1S/C33H23ClFN7O4/c34-25-8-3-9-27(28(25)35)42-17-26(38-40-42)32(44)41-15-14-22-21(23-6-1-4-19-16-36-39-29(19)23)5-2-7-24(22)30(41)31(43)37-20-12-10-18(11-13-20)33(45)46/h1-13,16-17,30H,14-15H2,(H,36,39)(H,37,43)(H,45,46)
• InChIKey: PJUYMPJJGAPMAX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.04
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-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-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348886) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-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-(1H-indazol-7-yl)-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-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(-c4cccc5cn[nH]c45)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.

What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is PJUYMPJJGAPMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClFN7O4/c34-25-8-3-9-27(28(25)35)42-17-26(38-40-42)32(44)41-15-14-22-21(23-6-1-4-19-16-36-39-29(19)23)5-2-7-24(22)30(41)31(43)37-20-12-10-18(11-13-20)33(45)46/h1-13,16-17,30H,14-15H2,(H,36,39)(H,37,43)(H,45,46).

What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 636.04 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(1H-indazol-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).