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

C20H27F2N5O5S — CID 162730003

IUPACmethyl 2-[(3S)-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-/m0/s1
InChIKeyQYKVNDRVWDIRGA-ZDUSSCGKSA-N
MW487.53 g/mol
LogP1.94
Rot. Bonds8

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

methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 162730003) has the molecular formula C20H27F2N5O5S and a molecular weight of 487.53 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID162730003
Molecular FormulaC20H27F2N5O5S
Molecular Weight487.53 g/mol
Exact Mass487.17
IUPAC Namemethyl 2-[(3S)-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-/m0/s1
InChIKeyQYKVNDRVWDIRGA-ZDUSSCGKSA-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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Related Compounds

methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729709
ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 162729754
methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729939
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730017
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730024
Ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730087
methyl 2-[(3S)-1-[6-[5-[[(5S)-5-(cyclopropylmethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162730223
Methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
CID 162730285
Methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
CID 163500384
methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
CID 163735873
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 163746321
Ethyl 2-[3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-1-yl]acetate
CID 166105548

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-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-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 162730003) is methyl 2-[(3S)-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-[(3S)-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-[(3S)-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-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is QYKVNDRVWDIRGA-ZDUSSCGKSA-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-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3S)-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-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 162730003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).