(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C23H20F4N6O — CID 86271136

IUPAC(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H20F4N6O/c24-15-4-1-3-14(20(15)21-28-7-2-8-29-21)22(34)33-12-13-5-6-17(33)16(9-13)32-19-11-30-18(10-31-19)23(25,26)27/h1-4,7-8,10-11,13,16-17H,5-6,9,12H2,(H,31,32)
InChIKeyMMQWRPHCRRKBLG-UHFFFAOYSA-N
MW472.45 g/mol
LogP4.20
Rot. Bonds4

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 86271136) has the molecular formula C23H20F4N6O and a molecular weight of 472.45 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID86271136
Molecular FormulaC23H20F4N6O
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H20F4N6O/c24-15-4-1-3-14(20(15)21-28-7-2-8-29-21)22(34)33-12-13-5-6-17(33)16(9-13)32-19-11-30-18(10-31-19)23(25,26)27/h1-4,7-8,10-11,13,16-17H,5-6,9,12H2,(H,31,32)
InChIKeyMMQWRPHCRRKBLG-UHFFFAOYSA-N
XLogP4.20
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 86271136) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is MMQWRPHCRRKBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O/c24-15-4-1-3-14(20(15)21-28-7-2-8-29-21)22(34)33-12-13-5-6-17(33)16(9-13)32-19-11-30-18(10-31-19)23(25,26)27/h1-4,7-8,10-11,13,16-17H,5-6,9,12H2,(H,31,32).
What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 472.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 86271136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).