[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

C23H20F2N4O2 — CID 90411960

IUPAC[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIInChI=1S/C23H20F2N4O2/c24-15-2-5-18(22-26-8-1-9-27-22)19(11-15)23(30)29-17-4-6-20(29)14(10-17)13-31-21-7-3-16(25)12-28-21/h1-3,5,7-9,11-12,14,17,20H,4,6,10,13H2
InChIKeyWQUYEVUFAVZURZ-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.89
Rot. Bonds5

About [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 90411960) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID90411960
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIInChI=1S/C23H20F2N4O2/c24-15-2-5-18(22-26-8-1-9-27-22)19(11-15)23(30)29-17-4-6-20(29)14(10-17)13-31-21-7-3-16(25)12-28-21/h1-3,5,7-9,11-12,14,17,20H,4,6,10,13H2
InChIKeyWQUYEVUFAVZURZ-UHFFFAOYSA-N
XLogP3.89
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 90411960) is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is O=C(c1cc(F)ccc1-c1ncccn1)N1C2CCC1C(COc1ccc(F)cn1)C2.
What is the InChIKey of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is WQUYEVUFAVZURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c24-15-2-5-18(22-26-8-1-9-27-22)19(11-15)23(30)29-17-4-6-20(29)14(10-17)13-31-21-7-3-16(25)12-28-21/h1-3,5,7-9,11-12,14,17,20H,4,6,10,13H2.
What are the key properties of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 422.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 90411960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).