3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C33H37FN2O3 — CID 166978210

About 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 166978210) has the molecular formula C33H37FN2O3 and a molecular weight of 528.67 g/mol. Its IUPAC name is 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 166978210
• Molecular Formula: C33H37FN2O3
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.28
• IUPAC Name: 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: Cc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2CCCC3(CC3)C2)c(F)cn1
• InChI: InChI=1S/C33H37FN2O3/c1-21(32(37)38)14-23-4-5-24-7-9-30(39-31(24)16-23)25-6-8-27(28-15-22(2)35-18-29(28)34)26(17-25)19-36-13-3-10-33(20-36)11-12-33/h4-6,8,15-18,21,30H,3,7,9-14,19-20H2,1-2H3,(H,37,38)
• InChIKey: IXPMPXLGRHPRIL-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 166978210) is 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is Cc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2CCCC3(CC3)C2)c(F)cn1.

What is the InChIKey of 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is IXPMPXLGRHPRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O3/c1-21(32(37)38)14-23-4-5-24-7-9-30(39-31(24)16-23)25-6-8-27(28-15-22(2)35-18-29(28)34)26(17-25)19-36-13-3-10-33(20-36)11-12-33/h4-6,8,15-18,21,30H,3,7,9-14,19-20H2,1-2H3,(H,37,38).

What are the key properties of 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 528.67 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166978210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).