5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine

C22H14F6N4O — CID 58172672

IUPAC5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
SMILESFc1cc(Oc2cc(C(F)(F)F)ccn2)ccc1CCNc1ncnc2c(F)ccc(F)c12
InChIInChI=1S/C22H14F6N4O/c23-15-3-4-16(24)20-19(15)21(32-11-31-20)30-7-5-12-1-2-14(10-17(12)25)33-18-9-13(6-8-29-18)22(26,27)28/h1-4,6,8-11H,5,7H2,(H,30,31,32)
InChIKeyQGHKONZVJQXPBQ-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.91
Rot. Bonds6

About 5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine

5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine (PubChem CID 58172672) has the molecular formula C22H14F6N4O and a molecular weight of 464.37 g/mol. Its IUPAC name is 5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
PubChem CID58172672
Molecular FormulaC22H14F6N4O
Molecular Weight464.37 g/mol
Exact Mass464.11
IUPAC Name5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine
SMILESFc1cc(Oc2cc(C(F)(F)F)ccn2)ccc1CCNc1ncnc2c(F)ccc(F)c12
InChIInChI=1S/C22H14F6N4O/c23-15-3-4-16(24)20-19(15)21(32-11-31-20)30-7-5-12-1-2-14(10-17(12)25)33-18-9-13(6-8-29-18)22(26,27)28/h1-4,6,8-11H,5,7H2,(H,30,31,32)
InChIKeyQGHKONZVJQXPBQ-UHFFFAOYSA-N
XLogP5.91
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine (CID 58172672) is 5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine is Fc1cc(Oc2cc(C(F)(F)F)ccn2)ccc1CCNc1ncnc2c(F)ccc(F)c12.
What is the InChIKey of 5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
The InChIKey is QGHKONZVJQXPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O/c23-15-3-4-16(24)20-19(15)21(32-11-31-20)30-7-5-12-1-2-14(10-17(12)25)33-18-9-13(6-8-29-18)22(26,27)28/h1-4,6,8-11H,5,7H2,(H,30,31,32).
What are the key properties of 5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine?
5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine has a molecular weight of 464.37 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[2-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 58172672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).