(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C23H21FN4O2 — CID 90452171

IUPAC(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(OC2CC3CC2N(C(=O)c2ccc(F)cc2-c2ncccn2)C3)nc1
InChIInChI=1S/C23H21FN4O2/c1-14-3-6-21(27-12-14)30-20-10-15-9-19(20)28(13-15)23(29)17-5-4-16(24)11-18(17)22-25-7-2-8-26-22/h2-8,11-12,15,19-20H,9-10,13H2,1H3
InChIKeyMLOQBYJIWRCIRJ-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.67
Rot. Bonds4

About (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 90452171) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID90452171
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(OC2CC3CC2N(C(=O)c2ccc(F)cc2-c2ncccn2)C3)nc1
InChIInChI=1S/C23H21FN4O2/c1-14-3-6-21(27-12-14)30-20-10-15-9-19(20)28(13-15)23(29)17-5-4-16(24)11-18(17)22-25-7-2-8-26-22/h2-8,11-12,15,19-20H,9-10,13H2,1H3
InChIKeyMLOQBYJIWRCIRJ-UHFFFAOYSA-N
XLogP3.67
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 90452171) is (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(OC2CC3CC2N(C(=O)c2ccc(F)cc2-c2ncccn2)C3)nc1.
What is the InChIKey of (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is MLOQBYJIWRCIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-14-3-6-21(27-12-14)30-20-10-15-9-19(20)28(13-15)23(29)17-5-4-16(24)11-18(17)22-25-7-2-8-26-22/h2-8,11-12,15,19-20H,9-10,13H2,1H3.
What are the key properties of (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 404.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 90452171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).