3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile

C21H18F3N5O2 — CID 155450819

IUPAC3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCOCC3)ccn2)c1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)18-12-20(29(28-18)16-5-8-30-9-6-16)31-17-4-7-26-19(11-17)27-15-3-1-2-14(10-15)13-25/h1-4,7,10-12,16H,5-6,8-9H2,(H,26,27)
InChIKeyZSTVLQDOEGOQSH-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.06
Rot. Bonds5

About 3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile

3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile (PubChem CID 155450819) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile
PubChem CID155450819
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCOCC3)ccn2)c1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)18-12-20(29(28-18)16-5-8-30-9-6-16)31-17-4-7-26-19(11-17)27-15-3-1-2-14(10-15)13-25/h1-4,7,10-12,16H,5-6,8-9H2,(H,26,27)
InChIKeyZSTVLQDOEGOQSH-UHFFFAOYSA-N
XLogP5.06
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile (CID 155450819) is 3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile is N#Cc1cccc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCOCC3)ccn2)c1.
What is the InChIKey of 3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile?
The InChIKey is ZSTVLQDOEGOQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)18-12-20(29(28-18)16-5-8-30-9-6-16)31-17-4-7-26-19(11-17)27-15-3-1-2-14(10-15)13-25/h1-4,7,10-12,16H,5-6,8-9H2,(H,26,27).
What are the key properties of 3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile?
3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile has a molecular weight of 429.40 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 155450819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).