4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

C26H27FN4O3 — CID 166158714

About 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 166158714) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• PubChem CID: 166158714
• Molecular Formula: C26H27FN4O3
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.21
• IUPAC Name: 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC(n2cc(F)cn2)CC1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H27FN4O3/c1-16-11-24(34-2)22(21-7-9-28-25(16)21)15-30-10-8-20(31-14-19(27)13-29-31)12-23(30)17-3-5-18(6-4-17)26(32)33/h3-7,9,11,13-14,20,23,28H,8,10,12,15H2,1-2H3,(H,32,33)
• InChIKey: OPABYUCMLOPKBJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 83.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

The IUPAC name of 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 166158714) is 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

What is the SMILES notation for 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

The canonical SMILES for 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC(n2cc(F)cn2)CC1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

The InChIKey is OPABYUCMLOPKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-16-11-24(34-2)22(21-7-9-28-25(16)21)15-30-10-8-20(31-14-19(27)13-29-31)12-23(30)17-3-5-18(6-4-17)26(32)33/h3-7,9,11,13-14,20,23,28H,8,10,12,15H2,1-2H3,(H,32,33).

What are the key properties of 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 462.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).