methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C24H29F2N7O4 — CID 169096075

About methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 169096075) has the molecular formula C24H29F2N7O4 and a molecular weight of 517.54 g/mol. Its IUPAC name is methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
• PubChem CID: 169096075
• Molecular Formula: C24H29F2N7O4
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.22
• IUPAC Name: methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
• SMILES: CCc1nc(-c2nnn(C)c2COc2noc(C3CC3)n2)ccc1N1C[C@H](CC(=O)OC)CC(F)(F)C1
• InChI: InChI=1S/C24H29F2N7O4/c1-4-16-18(33-11-14(9-20(34)35-3)10-24(25,26)13-33)8-7-17(27-16)21-19(32(2)31-29-21)12-36-23-28-22(37-30-23)15-5-6-15/h7-8,14-15H,4-6,9-13H2,1-3H3/t14-/m1/s1
• InChIKey: VDTIYJJBAFTQMR-CQSZACIVSA-N
• XLogP: 3.30
• TPSA: 121.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 169096075) is methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(-c2nnn(C)c2COc2noc(C3CC3)n2)ccc1N1C[C@H](CC(=O)OC)CC(F)(F)C1.

What is the InChIKey of methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

The InChIKey is VDTIYJJBAFTQMR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H29F2N7O4/c1-4-16-18(33-11-14(9-20(34)35-3)10-24(25,26)13-33)8-7-17(27-16)21-19(32(2)31-29-21)12-36-23-28-22(37-30-23)15-5-6-15/h7-8,14-15H,4-6,9-13H2,1-3H3/t14-/m1/s1.

What are the key properties of methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 517.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R)-1-[6-[5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 169096075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).