2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid

C21H23FN4O2 — CID 149243907

IUPAC2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid
SMILESCCc1nnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2/c1-3-19-24-25-20(26(19)13-15-7-9-17(22)10-8-15)6-4-5-18-12-16(21(27)28)11-14(2)23-18/h7-12H,3-6,13H2,1-2H3,(H,27,28)
InChIKeyXMSNEAVJOWBBOG-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.60
Rot. Bonds8

About 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid

2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 149243907) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid
PubChem CID149243907
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid
SMILESCCc1nnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O2/c1-3-19-24-25-20(26(19)13-15-7-9-17(22)10-8-15)6-4-5-18-12-16(21(27)28)11-14(2)23-18/h7-12H,3-6,13H2,1-2H3,(H,27,28)
InChIKeyXMSNEAVJOWBBOG-UHFFFAOYSA-N
XLogP3.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid with MolForge

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Related Compounds

3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid
CID 6859195
1-(4-Fluorophenyl)-3-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25247546
6-Ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 146036004
4-[7-(Dipropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
CID 44347078
1-(4-Fluorophenyl)-6-methyl-3-pentan-3-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 155569383
6-Cyclopropyl-1-(4-fluorophenyl)-3-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25247557
3-[[2-(3,5-Dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid
CID 166636445
1-(2-Cyanoethyl)-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 8891551
2-([1,2,4]Triazolo[4,3-a]pyridin-5-yl)benzoic acid
CID 49792579
4-Fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid
CID 118740316
2-[2-Methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740401
(4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 177370984

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid (CID 149243907) is 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid is CCc1nnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is XMSNEAVJOWBBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-3-19-24-25-20(26(19)13-15-7-9-17(22)10-8-15)6-4-5-18-12-16(21(27)28)11-14(2)23-18/h7-12H,3-6,13H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid?
2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 149243907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).