ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

C27H33N9O3 — CID 169096169

IUPACethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COc3nccc(-n4cccn4)n3)nc2CC)C1
InChIInChI=1S/C27H33N9O3/c1-4-20-22(35-14-6-8-19(17-35)16-25(37)38-5-2)10-9-21(30-20)26-23(34(3)33-32-26)18-39-27-28-13-11-24(31-27)36-15-7-12-29-36/h7,9-13,15,19H,4-6,8,14,16-18H2,1-3H3/t19-/m1/s1
InChIKeyIMESVMHYWIBRNL-LJQANCHMSA-N
MW531.62 g/mol
LogP3.16
Rot. Bonds10

About ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 169096169) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID169096169
Molecular FormulaC27H33N9O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Nameethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COc3nccc(-n4cccn4)n3)nc2CC)C1
InChIInChI=1S/C27H33N9O3/c1-4-20-22(35-14-6-8-19(17-35)16-25(37)38-5-2)10-9-21(30-20)26-23(34(3)33-32-26)18-39-27-28-13-11-24(31-27)36-15-7-12-29-36/h7,9-13,15,19H,4-6,8,14,16-18H2,1-3H3/t19-/m1/s1
InChIKeyIMESVMHYWIBRNL-LJQANCHMSA-N
XLogP3.16
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 169096169) is ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COc3nccc(-n4cccn4)n3)nc2CC)C1.
What is the InChIKey of ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is IMESVMHYWIBRNL-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-4-20-22(35-14-6-8-19(17-35)16-25(37)38-5-2)10-9-21(30-20)26-23(34(3)33-32-26)18-39-27-28-13-11-24(31-27)36-15-7-12-29-36/h7,9-13,15,19H,4-6,8,14,16-18H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 531.62 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 169096169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).