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

C24H32F2N8O3 — CID 162729953

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

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[2-(2-methylpropyl)triazol-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 162729953) has the molecular formula C24H32F2N8O3 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[2-(2-methylpropyl)triazol-4-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-(2-methylpropyl)triazol-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• PubChem CID: 162729953
• Molecular Formula: C24H32F2N8O3
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.26
• IUPAC Name: 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[2-(2-methylpropyl)triazol-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
• SMILES: CCc1nc(-c2nnn(C)c2COc2cnn(CC(C)C)n2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
• InChI: InChI=1S/C24H32F2N8O3/c1-5-17-19(33-12-16(8-22(35)36)9-24(25,26)14-33)7-6-18(28-17)23-20(32(4)31-29-23)13-37-21-10-27-34(30-21)11-15(2)3/h6-7,10,15-16H,5,8-9,11-14H2,1-4H3,(H,35,36)/t16-/m0/s1
• InChIKey: VGNLZNACPGIKGJ-INIZCTEOSA-N
• XLogP: 3.20
• TPSA: 124.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.20
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-(2-methylpropyl)triazol-4-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-(2-methylpropyl)triazol-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 162729953) is 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[2-(2-methylpropyl)triazol-4-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-(2-methylpropyl)triazol-4-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-(2-methylpropyl)triazol-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is CCc1nc(-c2nnn(C)c2COc2cnn(CC(C)C)n2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1.

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

The InChIKey is VGNLZNACPGIKGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32F2N8O3/c1-5-17-19(33-12-16(8-22(35)36)9-24(25,26)14-33)7-6-18(28-17)23-20(32(4)31-29-23)13-37-21-10-27-34(30-21)11-15(2)3/h6-7,10,15-16H,5,8-9,11-14H2,1-4H3,(H,35,36)/t16-/m0/s1.

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

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[2-(2-methylpropyl)triazol-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 518.57 g/mol, XLogP of 3.20, 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-(2-methylpropyl)triazol-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 162729953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).