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

C27H26F6N10O4 — CID 175894628

IUPAC1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)nn1.O=C(O)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)nn1
InChIInChI=1S/C14H14F3N5O2.C13H12F3N5O2/c1-24-13(23)11-8-22(20-19-11)9-6-10(15)12(18-7-9)21-4-2-14(16,17)3-5-21;14-9-5-8(21-7-10(12(22)23)18-19-21)6-17-11(9)20-3-1-13(15,16)2-4-20/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,22,23)
InChIKeyFWZBKJFSQMGQCZ-UHFFFAOYSA-N
MW668.56 g/mol
LogP3.56
Rot. Bonds6

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

1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate (PubChem CID 175894628) has the molecular formula C27H26F6N10O4 and a molecular weight of 668.56 g/mol. Its IUPAC name is 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate.

Molecular Properties

Compound Name1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate
PubChem CID175894628
Molecular FormulaC27H26F6N10O4
Molecular Weight668.56 g/mol
Exact Mass668.20
IUPAC Name1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)nn1.O=C(O)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)nn1
InChIInChI=1S/C14H14F3N5O2.C13H12F3N5O2/c1-24-13(23)11-8-22(20-19-11)9-6-10(15)12(18-7-9)21-4-2-14(16,17)3-5-21;14-9-5-8(21-7-10(12(22)23)18-19-21)6-17-11(9)20-3-1-13(15,16)2-4-20/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,22,23)
InChIKeyFWZBKJFSQMGQCZ-UHFFFAOYSA-N
XLogP3.56
TPSA157.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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Related Compounds

1-[6-(6-azaspiro[2.5]octan-6-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid
CID 162444429
1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-4-carboxylic acid
CID 162444309
methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
CID 122241205
methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate
CID 168867328
N-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine
CID 162444408
1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid
CID 162444845
6-(4,4-difluoropiperidin-1-yl)-5-fluoropyridine-3-carbohydrazide
CID 162444317
methyl 5-(3,3-difluoropyrrolidin-1-yl)pyridine-2-carboxylate
CID 150740136
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 162444609
methyl 8-(4,4-difluoropiperidin-1-yl)imidazo[1,2-a]pyrazine-6-carboxylate
CID 171484582
1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide
CID 162444347

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate?
The IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate (CID 175894628) is 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate.
What is the SMILES notation for 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate?
The canonical SMILES for 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate is COC(=O)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)nn1.O=C(O)c1cn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)nn1.
What is the InChIKey of 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate?
The InChIKey is FWZBKJFSQMGQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2.C13H12F3N5O2/c1-24-13(23)11-8-22(20-19-11)9-6-10(15)12(18-7-9)21-4-2-14(16,17)3-5-21;14-9-5-8(21-7-10(12(22)23)18-19-21)6-17-11(9)20-3-1-13(15,16)2-4-20/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,22,23).
What are the key properties of 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate?
1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate has a molecular weight of 668.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]triazole-4-carboxylate is sourced from PubChem (CID 175894628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).