methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C19H22F2N6O5S — CID 162729939

About methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 162729939) has the molecular formula C19H22F2N6O5S and a molecular weight of 484.49 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
• PubChem CID: 162729939
• Molecular Formula: C19H22F2N6O5S
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.13
• IUPAC Name: methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3COS(C)(=O)=O)nc2C#N)CC(F)(F)C1
• InChI: InChI=1S/C19H22F2N6O5S/c1-26-16(10-32-33(3,29)30)18(24-25-26)13-4-5-15(14(8-22)23-13)27-9-12(6-17(28)31-2)7-19(20,21)11-27/h4-5,12H,6-7,9-11H2,1-3H3/t12-/m0/s1
• InChIKey: DWRCQTUVYGMFKR-LBPRGKRZSA-N
• XLogP: 1.25
• TPSA: 140.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 162729939) is methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is COC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3COS(C)(=O)=O)nc2C#N)CC(F)(F)C1.

What is the InChIKey of methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

The InChIKey is DWRCQTUVYGMFKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F2N6O5S/c1-26-16(10-32-33(3,29)30)18(24-25-26)13-4-5-15(14(8-22)23-13)27-9-12(6-17(28)31-2)7-19(20,21)11-27/h4-5,12H,6-7,9-11H2,1-3H3/t12-/m0/s1.

What are the key properties of methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 484.49 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 162729939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).