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

C21H18F2N6O — CID 86267516

IUPAC3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCCC3)n2)cc1-c1ccon1
InChIInChI=1S/C21H18F2N6O/c22-15-6-2-1-5-14(15)13-29-19(17-7-10-30-27-17)11-18(26-29)20-24-12-16(23)21(25-20)28-8-3-4-9-28/h1-2,5-7,10-12H,3-4,8-9,13H2
InChIKeyYYTLNEQSSHVSKY-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.92
Rot. Bonds5

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

3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole (PubChem CID 86267516) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
PubChem CID86267516
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCCC3)n2)cc1-c1ccon1
InChIInChI=1S/C21H18F2N6O/c22-15-6-2-1-5-14(15)13-29-19(17-7-10-30-27-17)11-18(26-29)20-24-12-16(23)21(25-20)28-8-3-4-9-28/h1-2,5-7,10-12H,3-4,8-9,13H2
InChIKeyYYTLNEQSSHVSKY-UHFFFAOYSA-N
XLogP3.92
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole (CID 86267516) is 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole is Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCCC3)n2)cc1-c1ccon1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?
The InChIKey is YYTLNEQSSHVSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c22-15-6-2-1-5-14(15)13-29-19(17-7-10-30-27-17)11-18(26-29)20-24-12-16(23)21(25-20)28-8-3-4-9-28/h1-2,5-7,10-12H,3-4,8-9,13H2.
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole?
3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole has a molecular weight of 408.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 86267516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).