ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate

C19H26FN5O3 — CID 169096055

IUPACethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3CO)nc2C)C1
InChIInChI=1S/C19H26FN5O3/c1-4-28-17(27)8-13-6-5-7-25(10-13)19-12(2)21-15(9-14(19)20)18-16(11-26)24(3)23-22-18/h9,13,26H,4-8,10-11H2,1-3H3
InChIKeyWBOFDTURBKOMRR-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.99
Rot. Bonds6

About ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate

ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 169096055) has the molecular formula C19H26FN5O3 and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID169096055
Molecular FormulaC19H26FN5O3
Molecular Weight391.45 g/mol
Exact Mass391.20
IUPAC Nameethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3CO)nc2C)C1
InChIInChI=1S/C19H26FN5O3/c1-4-28-17(27)8-13-6-5-7-25(10-13)19-12(2)21-15(9-14(19)20)18-16(11-26)24(3)23-22-18/h9,13,26H,4-8,10-11H2,1-3H3
InChIKeyWBOFDTURBKOMRR-UHFFFAOYSA-N
XLogP1.99
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate (CID 169096055) is ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3CO)nc2C)C1.
What is the InChIKey of ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is WBOFDTURBKOMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O3/c1-4-28-17(27)8-13-6-5-7-25(10-13)19-12(2)21-15(9-14(19)20)18-16(11-26)24(3)23-22-18/h9,13,26H,4-8,10-11H2,1-3H3.
What are the key properties of ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 391.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 169096055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).