methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

C19H26FN5O5S — CID 169096103

IUPACmethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3COS(C)(=O)=O)nc2C)C1
InChIInChI=1S/C19H26FN5O5S/c1-12-19(25-7-5-6-13(10-25)8-17(26)29-3)14(20)9-15(21-12)18-16(24(2)23-22-18)11-30-31(4,27)28/h9,13H,5-8,10-11H2,1-4H3
InChIKeyZOPVRXGRAOOCQG-UHFFFAOYSA-N
MW455.51 g/mol
LogP1.58
Rot. Bonds7

About methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 169096103) has the molecular formula C19H26FN5O5S and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID169096103
Molecular FormulaC19H26FN5O5S
Molecular Weight455.51 g/mol
Exact Mass455.16
IUPAC Namemethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3COS(C)(=O)=O)nc2C)C1
InChIInChI=1S/C19H26FN5O5S/c1-12-19(25-7-5-6-13(10-25)8-17(26)29-3)14(20)9-15(21-12)18-16(24(2)23-22-18)11-30-31(4,27)28/h9,13H,5-8,10-11H2,1-4H3
InChIKeyZOPVRXGRAOOCQG-UHFFFAOYSA-N
XLogP1.58
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate with MolForge

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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
methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162730003
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)-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
ethyl 2-[(3R)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 169096051
Ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
CID 169096055

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 169096103) is methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is COC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3COS(C)(=O)=O)nc2C)C1.
What is the InChIKey of methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is ZOPVRXGRAOOCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O5S/c1-12-19(25-7-5-6-13(10-25)8-17(26)29-3)14(20)9-15(21-12)18-16(24(2)23-22-18)11-30-31(4,27)28/h9,13H,5-8,10-11H2,1-4H3.
What are the key properties of methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 455.51 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 169096103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).