(3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C28H31FN4O4 — CID 126569274

About (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 126569274) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 126569274
• Molecular Formula: C28H31FN4O4
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.23
• IUPAC Name: (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• SMILES: COc1ccc(F)c(-n2nnc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)c2N2CC3(CCC3)C2)c1
• InChI: InChI=1S/C28H31FN4O4/c1-36-20-8-9-23(29)25(13-20)33-27(32-16-28(17-32)10-3-11-28)24(30-31-33)15-37-21-5-2-4-19(12-21)22(14-26(34)35)18-6-7-18/h2,4-5,8-9,12-13,18,22H,3,6-7,10-11,14-17H2,1H3,(H,34,35)/t22-/m0/s1
• InChIKey: BFVTYBMFULPKRA-QFIPXVFZSA-N
• XLogP: 4.95
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 126569274) is (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(F)c(-n2nnc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)c2N2CC3(CCC3)C2)c1.

What is the InChIKey of (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is BFVTYBMFULPKRA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-36-20-8-9-23(29)25(13-20)33-27(32-16-28(17-32)10-3-11-28)24(30-31-33)15-37-21-5-2-4-19(12-21)22(14-26(34)35)18-6-7-18/h2,4-5,8-9,12-13,18,22H,3,6-7,10-11,14-17H2,1H3,(H,34,35)/t22-/m0/s1.

What are the key properties of (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

(3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 506.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 126569274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).