4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C35H28FN7O4 — CID 144729332

About 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 144729332) has the molecular formula C35H28FN7O4 and a molecular weight of 629.65 g/mol. Its IUPAC name is 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 144729332
• Molecular Formula: C35H28FN7O4
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.22
• IUPAC Name: 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: Cc1cccc(-n2cc(C(=O)N3CCc4c(-c5ccc6c(cnn6C)c5)cccc4C3C(=O)Nc3ccc(C(=O)O)cc3)nn2)c1F
• InChI: InChI=1S/C35H28FN7O4/c1-20-5-3-8-30(31(20)36)43-19-28(39-40-43)34(45)42-16-15-26-25(22-11-14-29-23(17-22)18-37-41(29)2)6-4-7-27(26)32(42)33(44)38-24-12-9-21(10-13-24)35(46)47/h3-14,17-19,32H,15-16H2,1-2H3,(H,38,44)(H,46,47)
• InChIKey: QROKQVXGLZFRAS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 135.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 144729332) is 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is Cc1cccc(-n2cc(C(=O)N3CCc4c(-c5ccc6c(cnn6C)c5)cccc4C3C(=O)Nc3ccc(C(=O)O)cc3)nn2)c1F.

What is the InChIKey of 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is QROKQVXGLZFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN7O4/c1-20-5-3-8-30(31(20)36)43-19-28(39-40-43)34(45)42-16-15-26-25(22-11-14-29-23(17-22)18-37-41(29)2)6-4-7-27(26)32(42)33(44)38-24-12-9-21(10-13-24)35(46)47/h3-14,17-19,32H,15-16H2,1-2H3,(H,38,44)(H,46,47).

What are the key properties of 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 629.65 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-(2-fluoro-3-methylphenyl)triazole-4-carbonyl]-5-(1-methylindazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 144729332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).