5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid

C14H13F3N4O2 — CID 162444308

IUPAC5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)[nH]1
InChIInChI=1S/C14H13F3N4O2/c15-9-5-8(10-7-18-11(20-10)13(22)23)6-19-12(9)21-3-1-14(16,17)2-4-21/h5-7H,1-4H2,(H,18,20)(H,22,23)
InChIKeyVLBXIXMOVUTCQL-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.54
Rot. Bonds3

About 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid

5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid (PubChem CID 162444308) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid
PubChem CID162444308
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)[nH]1
InChIInChI=1S/C14H13F3N4O2/c15-9-5-8(10-7-18-11(20-10)13(22)23)6-19-12(9)21-3-1-14(16,17)2-4-21/h5-7H,1-4H2,(H,18,20)(H,22,23)
InChIKeyVLBXIXMOVUTCQL-UHFFFAOYSA-N
XLogP2.54
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4,4-difluoropiperidin-1-yl)-5-fluoropyridine-3-carbohydrazide
CID 162444317
1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-4-carboxylic acid
CID 162444309
3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,2,4-thiadiazole-5-carbaldehyde
CID 162444482
ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 162444609
2-[[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 175446377
5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid
CID 169123746
2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate
CID 175446375
N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 162444582
ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate
CID 175894809
1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate
CID 175894628
2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]acetic acid
CID 162705309
3-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-2H-imidazole-1-carboxylic acid
CID 169088216

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid (CID 162444308) is 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid is O=C(O)c1ncc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)[nH]1.
What is the InChIKey of 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid?
The InChIKey is VLBXIXMOVUTCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c15-9-5-8(10-7-18-11(20-10)13(22)23)6-19-12(9)21-3-1-14(16,17)2-4-21/h5-7H,1-4H2,(H,18,20)(H,22,23).
What are the key properties of 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid?
5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid has a molecular weight of 326.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 162444308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).