ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate

C20H18F3N3O2 — CID 178088219

IUPACethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(F)(F)CC2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-19(27)16-11-14(12-24)18(26-9-7-20(22,23)8-10-26)17(25-16)13-3-5-15(21)6-4-13/h3-6,11H,2,7-10H2,1H3
InChIKeyFSMCAUXHQOVUGZ-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.17
Rot. Bonds4

About ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate

ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate (PubChem CID 178088219) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate
PubChem CID178088219
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Nameethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(F)(F)CC2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H18F3N3O2/c1-2-28-19(27)16-11-14(12-24)18(26-9-7-20(22,23)8-10-26)17(25-16)13-3-5-15(21)6-4-13/h3-6,11H,2,7-10H2,1H3
InChIKeyFSMCAUXHQOVUGZ-UHFFFAOYSA-N
XLogP4.17
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyridine-2-carboxamide
CID 178088421
ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 163364011
ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 162444609
ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 59625687
ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
CID 134154720
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
ethyl 4-cyano-5-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134661200
ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 71087899
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
ethyl 2-chloro-3-cyano-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 121234334
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate (CID 178088219) is ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(F)(F)CC2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate?
The InChIKey is FSMCAUXHQOVUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-2-28-19(27)16-11-14(12-24)18(26-9-7-20(22,23)8-10-26)17(25-16)13-3-5-15(21)6-4-13/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate?
ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate has a molecular weight of 389.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate is sourced from PubChem (CID 178088219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).