2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile

C28H23FN6O2 — CID 70850269

IUPAC2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile
SMILESCc1cc(-c2[nH]ncc2C)c2cccc(OCc3c(C#N)ccnc3Cn3cccc(CF)c3=O)c2n1
InChIInChI=1S/C28H23FN6O2/c1-17-14-32-34-26(17)22-11-18(2)33-27-21(22)6-3-7-25(27)37-16-23-20(13-30)8-9-31-24(23)15-35-10-4-5-19(12-29)28(35)36/h3-11,14H,12,15-16H2,1-2H3,(H,32,34)
InChIKeyGWOLWYYNZOCFDL-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.77
Rot. Bonds7

About 2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile

2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile (PubChem CID 70850269) has the molecular formula C28H23FN6O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile
PubChem CID70850269
Molecular FormulaC28H23FN6O2
Molecular Weight494.53 g/mol
Exact Mass494.19
IUPAC Name2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile
SMILESCc1cc(-c2[nH]ncc2C)c2cccc(OCc3c(C#N)ccnc3Cn3cccc(CF)c3=O)c2n1
InChIInChI=1S/C28H23FN6O2/c1-17-14-32-34-26(17)22-11-18(2)33-27-21(22)6-3-7-25(27)37-16-23-20(13-30)8-9-31-24(23)15-35-10-4-5-19(12-29)28(35)36/h3-11,14H,12,15-16H2,1-2H3,(H,32,34)
InChIKeyGWOLWYYNZOCFDL-UHFFFAOYSA-N
XLogP4.77
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile (CID 70850269) is 2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile is Cc1cc(-c2[nH]ncc2C)c2cccc(OCc3c(C#N)ccnc3Cn3cccc(CF)c3=O)c2n1.
What is the InChIKey of 2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile?
The InChIKey is GWOLWYYNZOCFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O2/c1-17-14-32-34-26(17)22-11-18(2)33-27-21(22)6-3-7-25(27)37-16-23-20(13-30)8-9-31-24(23)15-35-10-4-5-19(12-29)28(35)36/h3-11,14H,12,15-16H2,1-2H3,(H,32,34).
What are the key properties of 2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile?
2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile has a molecular weight of 494.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(fluoromethyl)-2-oxo-1-pyridinyl]methyl]-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]pyridine-4-carbonitrile is sourced from PubChem (CID 70850269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).