[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C23H22FN5O2 — CID 90411567

IUPAC[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)n1
InChIInChI=1S/C23H22FN5O2/c1-14-3-6-18(22-25-9-2-10-26-22)21(28-14)23(30)29-17-5-7-19(29)15(11-17)13-31-20-8-4-16(24)12-27-20/h2-4,6,8-10,12,15,17,19H,5,7,11,13H2,1H3
InChIKeyVLKKLBSEBRBZNR-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.45
Rot. Bonds5

About [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 90411567) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID90411567
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)n1
InChIInChI=1S/C23H22FN5O2/c1-14-3-6-18(22-25-9-2-10-26-22)21(28-14)23(30)29-17-5-7-19(29)15(11-17)13-31-20-8-4-16(24)12-27-20/h2-4,6,8-10,12,15,17,19H,5,7,11,13H2,1H3
InChIKeyVLKKLBSEBRBZNR-UHFFFAOYSA-N
XLogP3.45
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 90411567) is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)n1.
What is the InChIKey of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is VLKKLBSEBRBZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-14-3-6-18(22-25-9-2-10-26-22)21(28-14)23(30)29-17-5-7-19(29)15(11-17)13-31-20-8-4-16(24)12-27-20/h2-4,6,8-10,12,15,17,19H,5,7,11,13H2,1H3.
What are the key properties of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 419.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 90411567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).