2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid

C24H27N9O3 — CID 175461625

IUPAC2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2COc2cc(-n3nccn3)ccn2)ccc1N1CCCC(CC(=O)O)C1
InChIInChI=1S/C24H27N9O3/c1-16-20(32-11-3-4-17(14-32)12-23(34)35)6-5-19(28-16)24-21(31(2)30-29-24)15-36-22-13-18(7-8-25-22)33-26-9-10-27-33/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,34,35)
InChIKeyFQPDOPKSQPSKAW-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.43
Rot. Bonds8

About 2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid

2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 175461625) has the molecular formula C24H27N9O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID175461625
Molecular FormulaC24H27N9O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2COc2cc(-n3nccn3)ccn2)ccc1N1CCCC(CC(=O)O)C1
InChIInChI=1S/C24H27N9O3/c1-16-20(32-11-3-4-17(14-32)12-23(34)35)6-5-19(28-16)24-21(31(2)30-29-24)15-36-22-13-18(7-8-25-22)33-26-9-10-27-33/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,34,35)
InChIKeyFQPDOPKSQPSKAW-UHFFFAOYSA-N
XLogP2.43
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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
ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 162729968
ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 175461648
ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 170742109
2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
CID 175461621
2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
CID 175461622
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096113
2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid
CID 166105673
trans-(1S,3S)-3-[[6-[5-[[2-(azetidin-1-yl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 159277101
cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 155422939
[3-methyl-5-(6-methyl-5-piperidin-1-yl-2-pyridinyl)triazol-4-yl]methanol
CID 175986389
prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 169096215

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (CID 175461625) is 2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is Cc1nc(-c2nnn(C)c2COc2cc(-n3nccn3)ccn2)ccc1N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is FQPDOPKSQPSKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3/c1-16-20(32-11-3-4-17(14-32)12-23(34)35)6-5-19(28-16)24-21(31(2)30-29-24)15-36-22-13-18(7-8-25-22)33-26-9-10-27-33/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 489.54 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 175461625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).