[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone

C23H20F3N5O2 — CID 118939472

IUPAC[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ncccc1-c1ncccn1
InChIInChI=1S/C23H20F3N5O2/c1-13-14-10-17(18(11-14)33-19-6-5-15(12-30-19)23(24,25)26)31(13)22(32)20-16(4-2-7-27-20)21-28-8-3-9-29-21/h2-9,12-14,17-18H,10-11H2,1H3
InChIKeyISILCWSXYUABCX-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.02
Rot. Bonds4

About [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone

[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 118939472) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID118939472
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ncccc1-c1ncccn1
InChIInChI=1S/C23H20F3N5O2/c1-13-14-10-17(18(11-14)33-19-6-5-15(12-30-19)23(24,25)26)31(13)22(32)20-16(4-2-7-27-20)21-28-8-3-9-29-21/h2-9,12-14,17-18H,10-11H2,1H3
InChIKeyISILCWSXYUABCX-UHFFFAOYSA-N
XLogP4.02
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 118939472) is [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone is CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ncccc1-c1ncccn1.
What is the InChIKey of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is ISILCWSXYUABCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-13-14-10-17(18(11-14)33-19-6-5-15(12-30-19)23(24,25)26)31(13)22(32)20-16(4-2-7-27-20)21-28-8-3-9-29-21/h2-9,12-14,17-18H,10-11H2,1H3.
What are the key properties of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone?
[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 455.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 118939472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).