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

C24H21F3N4O3 — CID 86270576

IUPAC(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1cccc(-c2ncccn2)c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C24H21F3N4O3/c1-33-18-5-2-4-16(22-28-8-3-9-29-22)21(18)23(32)31-13-14-10-17(31)19(11-14)34-20-7-6-15(12-30-20)24(25,26)27/h2-9,12,14,17,19H,10-11,13H2,1H3
InChIKeyYREUWZWUXFUQNJ-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.25
Rot. Bonds5

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

(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86270576) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is (2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86270576
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1cccc(-c2ncccn2)c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C24H21F3N4O3/c1-33-18-5-2-4-16(22-28-8-3-9-29-22)21(18)23(32)31-13-14-10-17(31)19(11-14)34-20-7-6-15(12-30-20)24(25,26)27/h2-9,12,14,17,19H,10-11,13H2,1H3
InChIKeyYREUWZWUXFUQNJ-UHFFFAOYSA-N
XLogP4.25
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86270576) is (2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1cccc(-c2ncccn2)c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of (2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is YREUWZWUXFUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-33-18-5-2-4-16(22-28-8-3-9-29-22)21(18)23(32)31-13-14-10-17(31)19(11-14)34-20-7-6-15(12-30-20)24(25,26)27/h2-9,12,14,17,19H,10-11,13H2,1H3.
What are the key properties of (2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 470.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86270576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).