6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile

C22H12F4N6O — CID 90313379

IUPAC6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile
SMILESN#Cc1nc(N)cnc1-c1ccc(-c2ccc(C(F)(F)F)cc2Oc2ncccn2)cc1F
InChIInChI=1S/C22H12F4N6O/c23-16-8-12(2-4-15(16)20-17(10-27)32-19(28)11-31-20)14-5-3-13(22(24,25)26)9-18(14)33-21-29-6-1-7-30-21/h1-9,11H,(H2,28,32)
InChIKeyXAYJAVRDNFOPRX-UHFFFAOYSA-N
MW452.37 g/mol
LogP5.00
Rot. Bonds4

About 6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile

6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile (PubChem CID 90313379) has the molecular formula C22H12F4N6O and a molecular weight of 452.37 g/mol. Its IUPAC name is 6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile
PubChem CID90313379
Molecular FormulaC22H12F4N6O
Molecular Weight452.37 g/mol
Exact Mass452.10
IUPAC Name6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile
SMILESN#Cc1nc(N)cnc1-c1ccc(-c2ccc(C(F)(F)F)cc2Oc2ncccn2)cc1F
InChIInChI=1S/C22H12F4N6O/c23-16-8-12(2-4-15(16)20-17(10-27)32-19(28)11-31-20)14-5-3-13(22(24,25)26)9-18(14)33-21-29-6-1-7-30-21/h1-9,11H,(H2,28,32)
InChIKeyXAYJAVRDNFOPRX-UHFFFAOYSA-N
XLogP5.00
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile?
The IUPAC name of 6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile (CID 90313379) is 6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile?
The canonical SMILES for 6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile is N#Cc1nc(N)cnc1-c1ccc(-c2ccc(C(F)(F)F)cc2Oc2ncccn2)cc1F.
What is the InChIKey of 6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile?
The InChIKey is XAYJAVRDNFOPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N6O/c23-16-8-12(2-4-15(16)20-17(10-27)32-19(28)11-31-20)14-5-3-13(22(24,25)26)9-18(14)33-21-29-6-1-7-30-21/h1-9,11H,(H2,28,32).
What are the key properties of 6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile?
6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile has a molecular weight of 452.37 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-fluoro-4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 90313379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).