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

C17H19F3N4O2 — CID 162444609

IUPACethyl 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
InChIInChI=1S/C17H19F3N4O2/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/h8-10H,3-7H2,1-2H3
InChIKeyJZQIUQSODQJASO-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.03
Rot. Bonds4

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

ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate (PubChem CID 162444609) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
PubChem CID162444609
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Nameethyl 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
InChIInChI=1S/C17H19F3N4O2/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/h8-10H,3-7H2,1-2H3
InChIKeyJZQIUQSODQJASO-UHFFFAOYSA-N
XLogP3.03
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate (CID 162444609) is ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is JZQIUQSODQJASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/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/h8-10H,3-7H2,1-2H3.
What are the key properties of ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate?
ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 162444609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).