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

C32H34F6N8O4 — CID 175894505

IUPAC5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n(C)n1.Cn1nc(C(=O)O)cc1-c1cnc(N2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C17H19F3N4O2.C15H15F3N4O2/c1-3-26-16(25)13-9-14(23(2)22-13)11-8-12(18)15(21-10-11)24-6-4-17(19,20)5-7-24;1-21-12(7-11(20-21)14(23)24)9-6-10(16)13(19-8-9)22-4-2-15(17,18)3-5-22/h8-10H,3-7H2,1-2H3;6-8H,2-5H2,1H3,(H,23,24)
InChIKeyYDXKMLHPJATZMM-UHFFFAOYSA-N
MW708.66 g/mol
LogP5.59
Rot. Bonds7

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

5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate (PubChem CID 175894505) has the molecular formula C32H34F6N8O4 and a molecular weight of 708.66 g/mol. Its IUPAC name is 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
PubChem CID175894505
Molecular FormulaC32H34F6N8O4
Molecular Weight708.66 g/mol
Exact Mass708.26
IUPAC Name5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n(C)n1.Cn1nc(C(=O)O)cc1-c1cnc(N2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C17H19F3N4O2.C15H15F3N4O2/c1-3-26-16(25)13-9-14(23(2)22-13)11-8-12(18)15(21-10-11)24-6-4-17(19,20)5-7-24;1-21-12(7-11(20-21)14(23)24)9-6-10(16)13(19-8-9)22-4-2-15(17,18)3-5-22/h8-10H,3-7H2,1-2H3;6-8H,2-5H2,1H3,(H,23,24)
InChIKeyYDXKMLHPJATZMM-UHFFFAOYSA-N
XLogP5.59
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.66
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate (CID 175894505) is 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n(C)n1.Cn1nc(C(=O)O)cc1-c1cnc(N2CCC(F)(F)CC2)c(F)c1.
What is the InChIKey of 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is YDXKMLHPJATZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2.C15H15F3N4O2/c1-3-26-16(25)13-9-14(23(2)22-13)11-8-12(18)15(21-10-11)24-6-4-17(19,20)5-7-24;1-21-12(7-11(20-21)14(23)24)9-6-10(16)13(19-8-9)22-4-2-15(17,18)3-5-22/h8-10H,3-7H2,1-2H3;6-8H,2-5H2,1H3,(H,23,24).
What are the key properties of 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate?
5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 708.66 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 175894505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).