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

C29H28F6N8O4 — CID 175894516

IUPAC1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n1.O=C(O)c1ccn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n1
InChIInChI=1S/C15H15F3N4O2.C14H13F3N4O2/c1-24-14(23)12-2-5-22(20-12)10-8-11(16)13(19-9-10)21-6-3-15(17,18)4-7-21;15-10-7-9(21-4-1-11(19-21)13(22)23)8-18-12(10)20-5-2-14(16,17)3-6-20/h2,5,8-9H,3-4,6-7H2,1H3;1,4,7-8H,2-3,5-6H2,(H,22,23)
InChIKeyLHTVVCKBBQHMSM-UHFFFAOYSA-N
MW666.58 g/mol
LogP4.77
Rot. Bonds6

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

1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate (PubChem CID 175894516) has the molecular formula C29H28F6N8O4 and a molecular weight of 666.58 g/mol. Its IUPAC name is 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate
PubChem CID175894516
Molecular FormulaC29H28F6N8O4
Molecular Weight666.58 g/mol
Exact Mass666.21
IUPAC Name1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n1.O=C(O)c1ccn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n1
InChIInChI=1S/C15H15F3N4O2.C14H13F3N4O2/c1-24-14(23)12-2-5-22(20-12)10-8-11(16)13(19-9-10)21-6-3-15(17,18)4-7-21;15-10-7-9(21-4-1-11(19-21)13(22)23)8-18-12(10)20-5-2-14(16,17)3-6-20/h2,5,8-9H,3-4,6-7H2,1H3;1,4,7-8H,2-3,5-6H2,(H,22,23)
InChIKeyLHTVVCKBBQHMSM-UHFFFAOYSA-N
XLogP4.77
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate?
The IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate (CID 175894516) is 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate.
What is the SMILES notation for 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate?
The canonical SMILES for 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate is COC(=O)c1ccn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n1.O=C(O)c1ccn(-c2cnc(N3CCC(F)(F)CC3)c(F)c2)n1.
What is the InChIKey of 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate?
The InChIKey is LHTVVCKBBQHMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2.C14H13F3N4O2/c1-24-14(23)12-2-5-22(20-12)10-8-11(16)13(19-9-10)21-6-3-15(17,18)4-7-21;15-10-7-9(21-4-1-11(19-21)13(22)23)8-18-12(10)20-5-2-14(16,17)3-6-20/h2,5,8-9H,3-4,6-7H2,1H3;1,4,7-8H,2-3,5-6H2,(H,22,23).
What are the key properties of 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate?
1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate has a molecular weight of 666.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylic acid;methyl 1-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]pyrazole-3-carboxylate is sourced from PubChem (CID 175894516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).