5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile

C23H14F5N5O — CID 46183673

IUPAC5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H14F5N5O/c24-16-2-3-17(25)21-20(16)22(33-12-32-21)31-7-5-13-1-4-18(14(9-13)11-29)34-19-10-15(6-8-30-19)23(26,27)28/h1-4,6,8-10,12H,5,7H2,(H,31,32,33)
InChIKeyJPRQSCQVGQMBLJ-UHFFFAOYSA-N
MW471.39 g/mol
LogP5.64
Rot. Bonds6

About 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile

5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile (PubChem CID 46183673) has the molecular formula C23H14F5N5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
PubChem CID46183673
Molecular FormulaC23H14F5N5O
Molecular Weight471.39 g/mol
Exact Mass471.11
IUPAC Name5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H14F5N5O/c24-16-2-3-17(25)21-20(16)22(33-12-32-21)31-7-5-13-1-4-18(14(9-13)11-29)34-19-10-15(6-8-30-19)23(26,27)28/h1-4,6,8-10,12H,5,7H2,(H,31,32,33)
InChIKeyJPRQSCQVGQMBLJ-UHFFFAOYSA-N
XLogP5.64
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The IUPAC name of 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile (CID 46183673) is 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile is N#Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The InChIKey is JPRQSCQVGQMBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5N5O/c24-16-2-3-17(25)21-20(16)22(33-12-32-21)31-7-5-13-1-4-18(14(9-13)11-29)34-19-10-15(6-8-30-19)23(26,27)28/h1-4,6,8-10,12H,5,7H2,(H,31,32,33).
What are the key properties of 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile has a molecular weight of 471.39 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5,8-difluoroquinazolin-4-yl)amino]ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 46183673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).