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

C23H22F2N6O — CID 123325967

IUPAC3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESCC1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C23H22F2N6O/c1-15-6-9-30(10-7-15)23-18(25)13-26-22(27-23)20-12-21(19-8-11-32-29-19)31(28-20)14-16-4-2-3-5-17(16)24/h2-5,8,11-13,15H,6-7,9-10,14H2,1H3
InChIKeyVIUBTQVVKWPKSI-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.56
Rot. Bonds5

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

3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 123325967) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
PubChem CID123325967
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESCC1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C23H22F2N6O/c1-15-6-9-30(10-7-15)23-18(25)13-26-22(27-23)20-12-21(19-8-11-32-29-19)31(28-20)14-16-4-2-3-5-17(16)24/h2-5,8,11-13,15H,6-7,9-10,14H2,1H3
InChIKeyVIUBTQVVKWPKSI-UHFFFAOYSA-N
XLogP4.56
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (CID 123325967) is 3-[3-[5-fluoro-4-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is CC1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1.
What is the InChIKey of 3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is VIUBTQVVKWPKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c1-15-6-9-30(10-7-15)23-18(25)13-26-22(27-23)20-12-21(19-8-11-32-29-19)31(28-20)14-16-4-2-3-5-17(16)24/h2-5,8,11-13,15H,6-7,9-10,14H2,1H3.
What are the key properties of 3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 436.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 123325967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).