(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H17F4N5O2 — CID 90442514

IUPAC(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H17F4N5O2/c23-14-4-1-3-13(19(14)20-27-7-2-8-28-20)21(32)31-12-5-6-15(31)16(9-12)33-18-11-29-17(10-30-18)22(24,25)26/h1-4,7-8,10-12,15-16H,5-6,9H2
InChIKeyZDDXQIUMQYDLCQ-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.92
Rot. Bonds4

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90442514) has the molecular formula C22H17F4N5O2 and a molecular weight of 459.40 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90442514
Molecular FormulaC22H17F4N5O2
Molecular Weight459.40 g/mol
Exact Mass459.13
IUPAC Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H17F4N5O2/c23-14-4-1-3-13(19(14)20-27-7-2-8-28-20)21(32)31-12-5-6-15(31)16(9-12)33-18-11-29-17(10-30-18)22(24,25)26/h1-4,7-8,10-12,15-16H,5-6,9H2
InChIKeyZDDXQIUMQYDLCQ-UHFFFAOYSA-N
XLogP3.92
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90442514) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is ZDDXQIUMQYDLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O2/c23-14-4-1-3-13(19(14)20-27-7-2-8-28-20)21(32)31-12-5-6-15(31)16(9-12)33-18-11-29-17(10-30-18)22(24,25)26/h1-4,7-8,10-12,15-16H,5-6,9H2.
What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 459.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90442514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).