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

C22H19F3N6O — CID 90446386

IUPAC3-[3-[5-fluoro-4-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCCC(F)C3)n2)cc1-c1ccon1
InChIInChI=1S/C22H19F3N6O/c23-15-5-3-8-30(13-15)22-17(25)11-26-21(27-22)19-10-20(18-7-9-32-29-18)31(28-19)12-14-4-1-2-6-16(14)24/h1-2,4,6-7,9-11,15H,3,5,8,12-13H2
InChIKeyHHLQMZNRYUDMOS-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.26
Rot. Bonds5

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

3-[3-[5-fluoro-4-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 90446386) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-[3-[5-fluoro-4-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[5-fluoro-4-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
PubChem CID90446386
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name3-[3-[5-fluoro-4-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCCC(F)C3)n2)cc1-c1ccon1
InChIInChI=1S/C22H19F3N6O/c23-15-5-3-8-30(13-15)22-17(25)11-26-21(27-22)19-10-20(18-7-9-32-29-18)31(28-19)12-14-4-1-2-6-16(14)24/h1-2,4,6-7,9-11,15H,3,5,8,12-13H2
InChIKeyHHLQMZNRYUDMOS-UHFFFAOYSA-N
XLogP4.26
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.26
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-(3-fluoropiperidin-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-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (CID 90446386) is 3-[3-[5-fluoro-4-(3-fluoropiperidin-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-fluoropiperidin-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-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCCC(F)C3)n2)cc1-c1ccon1.
What is the InChIKey of 3-[3-[5-fluoro-4-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is HHLQMZNRYUDMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c23-15-5-3-8-30(13-15)22-17(25)11-26-21(27-22)19-10-20(18-7-9-32-29-18)31(28-19)12-14-4-1-2-6-16(14)24/h1-2,4,6-7,9-11,15H,3,5,8,12-13H2.
What are the key properties of 3-[3-[5-fluoro-4-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
3-[3-[5-fluoro-4-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 440.43 g/mol, XLogP of 4.26, 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-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 90446386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).