6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid

C26H22FN3O4 — CID 166778757

About 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid

6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 166778757) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 166778757
• Molecular Formula: C26H22FN3O4
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.16
• IUPAC Name: 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2c(C(C)C)nc(C(=O)Nc3ccc(C(=O)O)cn3)c3cc(O)ccc23)ccc1F
• InChI: InChI=1S/C26H22FN3O4/c1-13(2)23-22(15-4-8-20(27)14(3)10-15)18-7-6-17(31)11-19(18)24(30-23)25(32)29-21-9-5-16(12-28-21)26(33)34/h4-13,31H,1-3H3,(H,33,34)(H,28,29,32)
• InChIKey: KIHCRSHLWJRIJM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 112.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid (CID 166778757) is 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is Cc1cc(-c2c(C(C)C)nc(C(=O)Nc3ccc(C(=O)O)cn3)c3cc(O)ccc23)ccc1F.

What is the InChIKey of 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?

The InChIKey is KIHCRSHLWJRIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-13(2)23-22(15-4-8-20(27)14(3)10-15)18-7-6-17(31)11-19(18)24(30-23)25(32)29-21-9-5-16(12-28-21)26(33)34/h4-13,31H,1-3H3,(H,33,34)(H,28,29,32).

What are the key properties of 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid?

6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 459.48 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 166778757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).