2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile

C23H19F3N4O2 — CID 71295155

IUPAC2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)18-2-4-21(29-14-18)30-22-12-16(5-8-28-22)15-1-3-20(17(11-15)13-27)32-19-6-9-31-10-7-19/h1-5,8,11-12,14,19H,6-7,9-10H2,(H,28,29,30)
InChIKeyIMXLNRXFUOHHDN-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.34
Rot. Bonds5

About 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile (PubChem CID 71295155) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile
PubChem CID71295155
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)18-2-4-21(29-14-18)30-22-12-16(5-8-28-22)15-1-3-20(17(11-15)13-27)32-19-6-9-31-10-7-19/h1-5,8,11-12,14,19H,6-7,9-10H2,(H,28,29,30)
InChIKeyIMXLNRXFUOHHDN-UHFFFAOYSA-N
XLogP5.34
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile with MolForge

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Related Compounds

US10155760, Example 23
CID 118419711
US10155760, Example 3
CID 118419786
US10155760, Example 19
CID 118419969
US10155760, Example 21
CID 118420000
US10155760, Example 5
CID 118420335
US10155760, Example 24
CID 118429705
US10155760, Example 20
CID 118429871
US10155760, Example 22
CID 118429872
2-(6-(4-(4-Aminopyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879893
2-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)pyrimidin-4-yloxy)benzonitrile
CID 46879753
2-(Oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
CID 71528852
US10155760, Example 106
CID 118429953

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile (CID 71295155) is 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile?
The InChIKey is IMXLNRXFUOHHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c24-23(25,26)18-2-4-21(29-14-18)30-22-12-16(5-8-28-22)15-1-3-20(17(11-15)13-27)32-19-6-9-31-10-7-19/h1-5,8,11-12,14,19H,6-7,9-10H2,(H,28,29,30).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile has a molecular weight of 440.43 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71295155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).