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

C33H36F6N8O4 — CID 175894809

IUPACethyl 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
SMILESCCOC(=O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n(C)n1.CCOC(=O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n[nH]1
InChIInChI=1S/C17H19F3N4O2.C16H17F3N4O2/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;1-2-25-15(24)13-8-12(21-22-13)10-7-11(17)14(20-9-10)23-5-3-16(18,19)4-6-23/h8-10H,3-7H2,1-2H3;7-9H,2-6H2,1H3,(H,21,22)
InChIKeyUZPUIHKDVNLQLM-UHFFFAOYSA-N
MW722.69 g/mol
LogP6.06
Rot. Bonds8

About 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

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 (PubChem CID 175894809) has the molecular formula C33H36F6N8O4 and a molecular weight of 722.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID175894809
Molecular FormulaC33H36F6N8O4
Molecular Weight722.69 g/mol
Exact Mass722.28
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n(C)n1.CCOC(=O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n[nH]1
InChIInChI=1S/C17H19F3N4O2.C16H17F3N4O2/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;1-2-25-15(24)13-8-12(21-22-13)10-7-11(17)14(20-9-10)23-5-3-16(18,19)4-6-23/h8-10H,3-7H2,1-2H3;7-9H,2-6H2,1H3,(H,21,22)
InChIKeyUZPUIHKDVNLQLM-UHFFFAOYSA-N
XLogP6.06
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.69
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n(C)n1.CCOC(=O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is UZPUIHKDVNLQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2.C16H17F3N4O2/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;1-2-25-15(24)13-8-12(21-22-13)10-7-11(17)14(20-9-10)23-5-3-16(18,19)4-6-23/h8-10H,3-7H2,1-2H3;7-9H,2-6H2,1H3,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 722.69 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175894809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).