2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

C23H30F2N8O3 — CID 162729894

About 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 162729894) has the molecular formula C23H30F2N8O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• PubChem CID: 162729894
• Molecular Formula: C23H30F2N8O3
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.24
• IUPAC Name: 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• SMILES: CCCn1ncnc1OCc1c(-c2ccc(N3C[C@@H](CC(=O)O)CC(F)(F)C3)c(CC)n2)nnn1C
• InChI: InChI=1S/C23H30F2N8O3/c1-4-8-33-22(26-14-27-33)36-12-19-21(29-30-31(19)3)17-6-7-18(16(5-2)28-17)32-11-15(9-20(34)35)10-23(24,25)13-32/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,34,35)/t15-/m0/s1
• InChIKey: WZTIHJOLKHOSJU-HNNXBMFYSA-N
• XLogP: 2.96
• TPSA: 124.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 162729894) is 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is CCCn1ncnc1OCc1c(-c2ccc(N3C[C@@H](CC(=O)O)CC(F)(F)C3)c(CC)n2)nnn1C.

What is the InChIKey of 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?

The InChIKey is WZTIHJOLKHOSJU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30F2N8O3/c1-4-8-33-22(26-14-27-33)36-12-19-21(29-30-31(19)3)17-6-7-18(16(5-2)28-17)32-11-15(9-20(34)35)10-23(24,25)13-32/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,34,35)/t15-/m0/s1.

What are the key properties of 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 504.54 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[(2-propyl-1,2,4-triazol-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 162729894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).