3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole

C22H18F4N6O — CID 90446380

IUPAC3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCC(F)(F)CC3)n2)cc1-c1ccon1
InChIInChI=1S/C22H18F4N6O/c23-15-4-2-1-3-14(15)13-32-19(17-5-10-33-30-17)11-18(29-32)20-27-12-16(24)21(28-20)31-8-6-22(25,26)7-9-31/h1-5,10-12H,6-9,13H2
InChIKeyWDQRQGALDHXSHN-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.56
Rot. Bonds5

About 3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole

3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (PubChem CID 90446380) has the molecular formula C22H18F4N6O and a molecular weight of 458.42 g/mol. Its IUPAC name is 3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
PubChem CID90446380
Molecular FormulaC22H18F4N6O
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC Name3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(N3CCC(F)(F)CC3)n2)cc1-c1ccon1
InChIInChI=1S/C22H18F4N6O/c23-15-4-2-1-3-14(15)13-32-19(17-5-10-33-30-17)11-18(29-32)20-27-12-16(24)21(28-20)31-8-6-22(25,26)7-9-31/h1-5,10-12H,6-9,13H2
InChIKeyWDQRQGALDHXSHN-UHFFFAOYSA-N
XLogP4.56
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
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-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The IUPAC name of 3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole (CID 90446380) is 3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is Fc1ccccc1Cn1nc(-c2ncc(F)c(N3CCC(F)(F)CC3)n2)cc1-c1ccon1.
What is the InChIKey of 3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
The InChIKey is WDQRQGALDHXSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O/c23-15-4-2-1-3-14(15)13-32-19(17-5-10-33-30-17)11-18(29-32)20-27-12-16(24)21(28-20)31-8-6-22(25,26)7-9-31/h1-5,10-12H,6-9,13H2.
What are the key properties of 3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole?
3-[3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole has a molecular weight of 458.42 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-[4-(4,4-difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 90446380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).