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

C30H30F6N8O4 — CID 175894478

IUPAC3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;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[nH]1.O=C(O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n[nH]1
InChIInChI=1S/C16H17F3N4O2.C14H13F3N4O2/c1-2-25-15(24)13-8-12(21-22-13)10-7-11(17)14(20-9-10)23-5-3-16(18,19)4-6-23;15-9-5-8(10-6-11(13(22)23)20-19-10)7-18-12(9)21-3-1-14(16,17)2-4-21/h7-9H,2-6H2,1H3,(H,21,22);5-7H,1-4H2,(H,19,20)(H,22,23)
InChIKeyWQRDCFRRFNAYMZ-UHFFFAOYSA-N
MW680.61 g/mol
LogP5.57
Rot. Bonds7

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

3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate (PubChem CID 175894478) has the molecular formula C30H30F6N8O4 and a molecular weight of 680.61 g/mol. Its IUPAC name is 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate
PubChem CID175894478
Molecular FormulaC30H30F6N8O4
Molecular Weight680.61 g/mol
Exact Mass680.23
IUPAC Name3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;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[nH]1.O=C(O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n[nH]1
InChIInChI=1S/C16H17F3N4O2.C14H13F3N4O2/c1-2-25-15(24)13-8-12(21-22-13)10-7-11(17)14(20-9-10)23-5-3-16(18,19)4-6-23;15-9-5-8(10-6-11(13(22)23)20-19-10)7-18-12(9)21-3-1-14(16,17)2-4-21/h7-9H,2-6H2,1H3,(H,21,22);5-7H,1-4H2,(H,19,20)(H,22,23)
InChIKeyWQRDCFRRFNAYMZ-UHFFFAOYSA-N
XLogP5.57
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.61
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;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 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate (CID 175894478) is 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;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[nH]1.O=C(O)c1cc(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n[nH]1.
What is the InChIKey of 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate?
The InChIKey is WQRDCFRRFNAYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2.C14H13F3N4O2/c1-2-25-15(24)13-8-12(21-22-13)10-7-11(17)14(20-9-10)23-5-3-16(18,19)4-6-23;15-9-5-8(10-6-11(13(22)23)20-19-10)7-18-12(9)21-3-1-14(16,17)2-4-21/h7-9H,2-6H2,1H3,(H,21,22);5-7H,1-4H2,(H,19,20)(H,22,23).
What are the key properties of 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate?
3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate has a molecular weight of 680.61 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylic acid;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 175894478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).