1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate

C32H36F4N8O4 — CID 175894484

IUPAC1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(C)c2)cn1.Cc1cc(-n2cnc(C(=O)O)c2)cnc1N1CCC(F)(F)CC1
InChIInChI=1S/C17H20F2N4O2.C15H16F2N4O2/c1-3-25-16(24)14-10-23(11-21-14)13-8-12(2)15(20-9-13)22-6-4-17(18,19)5-7-22;1-10-6-11(21-8-12(14(22)23)19-9-21)7-18-13(10)20-4-2-15(16,17)3-5-20/h8-11H,3-7H2,1-2H3;6-9H,2-5H2,1H3,(H,22,23)
InChIKeyNJWYOFODEWEALD-UHFFFAOYSA-N
MW672.68 g/mol
LogP5.50
Rot. Bonds7

About 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate

1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate (PubChem CID 175894484) has the molecular formula C32H36F4N8O4 and a molecular weight of 672.68 g/mol. Its IUPAC name is 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate
PubChem CID175894484
Molecular FormulaC32H36F4N8O4
Molecular Weight672.68 g/mol
Exact Mass672.28
IUPAC Name1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(C)c2)cn1.Cc1cc(-n2cnc(C(=O)O)c2)cnc1N1CCC(F)(F)CC1
InChIInChI=1S/C17H20F2N4O2.C15H16F2N4O2/c1-3-25-16(24)14-10-23(11-21-14)13-8-12(2)15(20-9-13)22-6-4-17(18,19)5-7-22;1-10-6-11(21-8-12(14(22)23)19-9-21)7-18-13(10)20-4-2-15(16,17)3-5-20/h8-11H,3-7H2,1-2H3;6-9H,2-5H2,1H3,(H,22,23)
InChIKeyNJWYOFODEWEALD-UHFFFAOYSA-N
XLogP5.50
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.68
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate?
The IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate (CID 175894484) is 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate.
What is the SMILES notation for 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate?
The canonical SMILES for 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate is CCOC(=O)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(C)c2)cn1.Cc1cc(-n2cnc(C(=O)O)c2)cnc1N1CCC(F)(F)CC1.
What is the InChIKey of 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate?
The InChIKey is NJWYOFODEWEALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2.C15H16F2N4O2/c1-3-25-16(24)14-10-23(11-21-14)13-8-12(2)15(20-9-13)22-6-4-17(18,19)5-7-22;1-10-6-11(21-8-12(14(22)23)19-9-21)7-18-13(10)20-4-2-15(16,17)3-5-20/h8-11H,3-7H2,1-2H3;6-9H,2-5H2,1H3,(H,22,23).
What are the key properties of 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate?
1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate has a molecular weight of 672.68 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylic acid;ethyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]imidazole-4-carboxylate is sourced from PubChem (CID 175894484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).