2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline

C26H18F4N4O — CID 11533057

IUPAC2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline
SMILESFc1cc(OCc2ccc3ccccc3n2)ccc1-c1nn(CC(F)(F)F)cc1-c1ccncc1
InChIInChI=1S/C26H18F4N4O/c27-23-13-20(35-15-19-6-5-18-3-1-2-4-24(18)32-19)7-8-21(23)25-22(17-9-11-31-12-10-17)14-34(33-25)16-26(28,29)30/h1-14H,15-16H2
InChIKeyDXDMXTCWTGFOSL-UHFFFAOYSA-N
MW478.45 g/mol
LogP6.44
Rot. Bonds6

About 2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline

2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline (PubChem CID 11533057) has the molecular formula C26H18F4N4O and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline
PubChem CID11533057
Molecular FormulaC26H18F4N4O
Molecular Weight478.45 g/mol
Exact Mass478.14
IUPAC Name2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline
SMILESFc1cc(OCc2ccc3ccccc3n2)ccc1-c1nn(CC(F)(F)F)cc1-c1ccncc1
InChIInChI=1S/C26H18F4N4O/c27-23-13-20(35-15-19-6-5-18-3-1-2-4-24(18)32-19)7-8-21(23)25-22(17-9-11-31-12-10-17)14-34(33-25)16-26(28,29)30/h1-14H,15-16H2
InChIKeyDXDMXTCWTGFOSL-UHFFFAOYSA-N
XLogP6.44
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline (CID 11533057) is 2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline is Fc1cc(OCc2ccc3ccccc3n2)ccc1-c1nn(CC(F)(F)F)cc1-c1ccncc1.
What is the InChIKey of 2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline?
The InChIKey is DXDMXTCWTGFOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N4O/c27-23-13-20(35-15-19-6-5-18-3-1-2-4-24(18)32-19)7-8-21(23)25-22(17-9-11-31-12-10-17)14-34(33-25)16-26(28,29)30/h1-14H,15-16H2.
What are the key properties of 2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline?
2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline has a molecular weight of 478.45 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline is sourced from PubChem (CID 11533057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).