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

C28H21F3N6O2 — CID 59483991

IUPAC3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile
SMILESCc1cc(-c2[nH]ncc2C)c2cccc(OCc3c(C#N)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C28H21F3N6O2/c1-16-13-34-36-25(16)20-11-17(2)35-26-19(20)5-3-7-24(26)39-15-21-18(12-32)8-9-33-23(21)14-37-10-4-6-22(27(37)38)28(29,30)31/h3-11,13H,14-15H2,1-2H3,(H,34,36)
InChIKeyAEMCYSPNWPVTJT-UHFFFAOYSA-N
MW530.51 g/mol
LogP5.32
Rot. Bonds6

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

3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile (PubChem CID 59483991) has the molecular formula C28H21F3N6O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is 3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile
PubChem CID59483991
Molecular FormulaC28H21F3N6O2
Molecular Weight530.51 g/mol
Exact Mass530.17
IUPAC Name3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile
SMILESCc1cc(-c2[nH]ncc2C)c2cccc(OCc3c(C#N)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C28H21F3N6O2/c1-16-13-34-36-25(16)20-11-17(2)35-26-19(20)5-3-7-24(26)39-15-21-18(12-32)8-9-33-23(21)14-37-10-4-6-22(27(37)38)28(29,30)31/h3-11,13H,14-15H2,1-2H3,(H,34,36)
InChIKeyAEMCYSPNWPVTJT-UHFFFAOYSA-N
XLogP5.32
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile?
The IUPAC name of 3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile (CID 59483991) is 3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile is Cc1cc(-c2[nH]ncc2C)c2cccc(OCc3c(C#N)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1.
What is the InChIKey of 3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile?
The InChIKey is AEMCYSPNWPVTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O2/c1-16-13-34-36-25(16)20-11-17(2)35-26-19(20)5-3-7-24(26)39-15-21-18(12-32)8-9-33-23(21)14-37-10-4-6-22(27(37)38)28(29,30)31/h3-11,13H,14-15H2,1-2H3,(H,34,36).
What are the key properties of 3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile?
3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile has a molecular weight of 530.51 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]pyridine-4-carbonitrile is sourced from PubChem (CID 59483991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).