1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C26H19ClF3N5O2 — CID 59483971

IUPAC1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C26H19ClF3N5O2/c1-16-13-22(35-12-4-9-32-35)17-5-2-7-23(24(17)33-16)37-15-18-20(27)8-10-31-21(18)14-34-11-3-6-19(25(34)36)26(28,29)30/h2-13H,14-15H2,1H3
InChIKeyWYZNONTVRCIVHJ-UHFFFAOYSA-N
MW525.92 g/mol
LogP5.59
Rot. Bonds6

About 1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 59483971) has the molecular formula C26H19ClF3N5O2 and a molecular weight of 525.92 g/mol. Its IUPAC name is 1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID59483971
Molecular FormulaC26H19ClF3N5O2
Molecular Weight525.92 g/mol
Exact Mass525.12
IUPAC Name1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C26H19ClF3N5O2/c1-16-13-22(35-12-4-9-32-35)17-5-2-7-23(24(17)33-16)37-15-18-20(27)8-10-31-21(18)14-34-11-3-6-19(25(34)36)26(28,29)30/h2-13H,14-15H2,1H3
InChIKeyWYZNONTVRCIVHJ-UHFFFAOYSA-N
XLogP5.59
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.92
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 59483971) is 1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is Cc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1.
What is the InChIKey of 1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is WYZNONTVRCIVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O2/c1-16-13-22(35-12-4-9-32-35)17-5-2-7-23(24(17)33-16)37-15-18-20(27)8-10-31-21(18)14-34-11-3-6-19(25(34)36)26(28,29)30/h2-13H,14-15H2,1H3.
What are the key properties of 1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 525.92 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59483971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).