5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine

C23H16F6N4O — CID 46183922

IUPAC5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine
SMILESCC(Cc1ccc(Oc2ncc(C(F)(F)F)cc2F)cc1)Nc1ncnc2c(F)ccc(F)c12
InChIInChI=1S/C23H16F6N4O/c1-12(33-21-19-16(24)6-7-17(25)20(19)31-11-32-21)8-13-2-4-15(5-3-13)34-22-18(26)9-14(10-30-22)23(27,28)29/h2-7,9-12H,8H2,1H3,(H,31,32,33)
InChIKeyMOVOBRPEFOWKMP-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.30
Rot. Bonds6

About 5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine

5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine (PubChem CID 46183922) has the molecular formula C23H16F6N4O and a molecular weight of 478.40 g/mol. Its IUPAC name is 5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound Name5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine
PubChem CID46183922
Molecular FormulaC23H16F6N4O
Molecular Weight478.40 g/mol
Exact Mass478.12
IUPAC Name5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine
SMILESCC(Cc1ccc(Oc2ncc(C(F)(F)F)cc2F)cc1)Nc1ncnc2c(F)ccc(F)c12
InChIInChI=1S/C23H16F6N4O/c1-12(33-21-19-16(24)6-7-17(25)20(19)31-11-32-21)8-13-2-4-15(5-3-13)34-22-18(26)9-14(10-30-22)23(27,28)29/h2-7,9-12H,8H2,1H3,(H,31,32,33)
InChIKeyMOVOBRPEFOWKMP-UHFFFAOYSA-N
XLogP6.30
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.30
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-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine?
The IUPAC name of 5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine (CID 46183922) is 5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine.
What is the SMILES notation for 5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine?
The canonical SMILES for 5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine is CC(Cc1ccc(Oc2ncc(C(F)(F)F)cc2F)cc1)Nc1ncnc2c(F)ccc(F)c12.
What is the InChIKey of 5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine?
The InChIKey is MOVOBRPEFOWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O/c1-12(33-21-19-16(24)6-7-17(25)20(19)31-11-32-21)8-13-2-4-15(5-3-13)34-22-18(26)9-14(10-30-22)23(27,28)29/h2-7,9-12H,8H2,1H3,(H,31,32,33).
What are the key properties of 5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine?
5,8-difluoro-N-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine has a molecular weight of 478.40 g/mol, XLogP of 6.30, 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-[1-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 46183922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).