5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid

C25H27F2N3O3 — CID 168994201

About 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid

5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid (PubChem CID 168994201) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid
• PubChem CID: 168994201
• Molecular Formula: C25H27F2N3O3
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.20
• IUPAC Name: 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@H]1c1ccc(C(=O)O)nc1)CC(F)(F)C2
• InChI: InChI=1S/C25H27F2N3O3/c1-15-9-21(33-2)18(17-5-7-28-22(15)17)12-30-8-6-24(13-25(26,27)14-24)10-20(30)16-3-4-19(23(31)32)29-11-16/h3-5,7,9,11,20,28H,6,8,10,12-14H2,1-2H3,(H,31,32)/t20-/m0/s1
• InChIKey: UBHFEFVIDPVWFY-FQEVSTJZSA-N
• XLogP: 5.33
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid (CID 168994201) is 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@H]1c1ccc(C(=O)O)nc1)CC(F)(F)C2.

What is the InChIKey of 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid?

The InChIKey is UBHFEFVIDPVWFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-15-9-21(33-2)18(17-5-7-28-22(15)17)12-30-8-6-24(13-25(26,27)14-24)10-20(30)16-3-4-19(23(31)32)29-11-16/h3-5,7,9,11,20,28H,6,8,10,12-14H2,1-2H3,(H,31,32)/t20-/m0/s1.

What are the key properties of 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid?

5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 168994201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).