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

C20H27F2N5O5S — CID 169096089

IUPACmethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2COS(C)(=O)=O)ccc1N1C[C@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C20H27F2N5O5S/c1-5-14-16(27-10-13(8-18(28)31-3)9-20(21,22)12-27)7-6-15(23-14)19-17(26(2)25-24-19)11-32-33(4,29)30/h6-7,13H,5,8-12H2,1-4H3/t13-/m1/s1
InChIKeyQYKVNDRVWDIRGA-CYBMUJFWSA-N
MW487.53 g/mol
LogP1.94
Rot. Bonds8

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

methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 169096089) has the molecular formula C20H27F2N5O5S and a molecular weight of 487.53 g/mol. Its IUPAC name is methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID169096089
Molecular FormulaC20H27F2N5O5S
Molecular Weight487.53 g/mol
Exact Mass487.17
IUPAC Namemethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2COS(C)(=O)=O)ccc1N1C[C@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C20H27F2N5O5S/c1-5-14-16(27-10-13(8-18(28)31-3)9-20(21,22)12-27)7-6-15(23-14)19-17(26(2)25-24-19)11-32-33(4,29)30/h6-7,13H,5,8-12H2,1-4H3/t13-/m1/s1
InChIKeyQYKVNDRVWDIRGA-CYBMUJFWSA-N
XLogP1.94
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 169096089) is methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(-c2nnn(C)c2COS(C)(=O)=O)ccc1N1C[C@H](CC(=O)OC)CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is QYKVNDRVWDIRGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27F2N5O5S/c1-5-14-16(27-10-13(8-18(28)31-3)9-20(21,22)12-27)7-6-15(23-14)19-17(26(2)25-24-19)11-32-33(4,29)30/h6-7,13H,5,8-12H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 487.53 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 169096089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).