3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole

C23H22F2N6O2 — CID 86267931

IUPAC3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESCOC1CCCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1
InChIInChI=1S/C23H22F2N6O2/c1-32-16-6-4-9-30(14-16)23-18(25)12-26-22(27-23)20-11-21(19-8-10-33-29-19)31(28-20)13-15-5-2-3-7-17(15)24/h2-3,5,7-8,10-12,16H,4,6,9,13-14H2,1H3
InChIKeyASWAAZQFJGXRGL-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.94
Rot. Bonds6

About 3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole

3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 86267931) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
PubChem CID86267931
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESCOC1CCCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1
InChIInChI=1S/C23H22F2N6O2/c1-32-16-6-4-9-30(14-16)23-18(25)12-26-22(27-23)20-11-21(19-8-10-33-29-19)31(28-20)13-15-5-2-3-7-17(15)24/h2-3,5,7-8,10-12,16H,4,6,9,13-14H2,1H3
InChIKeyASWAAZQFJGXRGL-UHFFFAOYSA-N
XLogP3.94
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (CID 86267931) is 3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is COC1CCCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1.
What is the InChIKey of 3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is ASWAAZQFJGXRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-32-16-6-4-9-30(14-16)23-18(25)12-26-22(27-23)20-11-21(19-8-10-33-29-19)31(28-20)13-15-5-2-3-7-17(15)24/h2-3,5,7-8,10-12,16H,4,6,9,13-14H2,1H3.
What are the key properties of 3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 452.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 86267931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).