[2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C25H22F4N4O2 — CID 146513691

IUPAC[2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(C1=C(c2ncc(F)cn2)CC=CC=C1)N1CC2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C25H22F4N4O2/c26-17-12-31-23(32-13-17)18-4-2-1-3-5-19(18)24(34)33-14-15-6-8-20(33)21(10-15)35-22-9-7-16(11-30-22)25(27,28)29/h1-3,5,7,9,11-13,15,20-21H,4,6,8,10,14H2
InChIKeyMDGGESPBHBORSL-UHFFFAOYSA-N
MW486.47 g/mol
LogP4.76
Rot. Bonds4

About [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

[2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 146513691) has the molecular formula C25H22F4N4O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name[2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID146513691
Molecular FormulaC25H22F4N4O2
Molecular Weight486.47 g/mol
Exact Mass486.17
IUPAC Name[2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(C1=C(c2ncc(F)cn2)CC=CC=C1)N1CC2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C25H22F4N4O2/c26-17-12-31-23(32-13-17)18-4-2-1-3-5-19(18)24(34)33-14-15-6-8-20(33)21(10-15)35-22-9-7-16(11-30-22)25(27,28)29/h1-3,5,7,9,11-13,15,20-21H,4,6,8,10,14H2
InChIKeyMDGGESPBHBORSL-UHFFFAOYSA-N
XLogP4.76
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 146513691) is [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(C1=C(c2ncc(F)cn2)CC=CC=C1)N1CC2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is MDGGESPBHBORSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O2/c26-17-12-31-23(32-13-17)18-4-2-1-3-5-19(18)24(34)33-14-15-6-8-20(33)21(10-15)35-22-9-7-16(11-30-22)25(27,28)29/h1-3,5,7,9,11-13,15,20-21H,4,6,8,10,14H2.
What are the key properties of [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
[2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 486.47 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoropyrimidin-2-yl)cyclohepta-1,4,6-trien-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 146513691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).