(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H21FN4O2 — CID 90412113

IUPAC(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](COc1ccccn1)C2
InChIInChI=1S/C23H21FN4O2/c24-16-5-7-18(22-26-10-3-11-27-22)19(13-16)23(29)28-17-6-8-20(28)15(12-17)14-30-21-4-1-2-9-25-21/h1-5,7,9-11,13,15,17,20H,6,8,12,14H2/t15-,17+,20-/m0/s1
InChIKeyNUFXKJOWPLPSAQ-VPWXQRGCSA-N
MW404.45 g/mol
LogP3.75
Rot. Bonds5

About (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412113) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412113
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cc(F)ccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](COc1ccccn1)C2
InChIInChI=1S/C23H21FN4O2/c24-16-5-7-18(22-26-10-3-11-27-22)19(13-16)23(29)28-17-6-8-20(28)15(12-17)14-30-21-4-1-2-9-25-21/h1-5,7,9-11,13,15,17,20H,6,8,12,14H2/t15-,17+,20-/m0/s1
InChIKeyNUFXKJOWPLPSAQ-VPWXQRGCSA-N
XLogP3.75
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412113) is (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cc(F)ccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](COc1ccccn1)C2.
What is the InChIKey of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is NUFXKJOWPLPSAQ-VPWXQRGCSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-16-5-7-18(22-26-10-3-11-27-22)19(13-16)23(29)28-17-6-8-20(28)15(12-17)14-30-21-4-1-2-9-25-21/h1-5,7,9-11,13,15,17,20H,6,8,12,14H2/t15-,17+,20-/m0/s1.
What are the key properties of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 404.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).