1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol

C22H20F2N6O3 — CID 123364104

IUPAC1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol
SMILESOC1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1O
InChIInChI=1S/C22H20F2N6O3/c23-14-4-2-1-3-13(14)11-30-18(16-6-8-33-28-16)9-17(27-30)21-25-10-15(24)22(26-21)29-7-5-19(31)20(32)12-29/h1-4,6,8-10,19-20,31-32H,5,7,11-12H2
InChIKeyMKXQMGNCZGAANU-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.25
Rot. Bonds5

About 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol (PubChem CID 123364104) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol.

Molecular Properties

Compound Name1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol
PubChem CID123364104
Molecular FormulaC22H20F2N6O3
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol
SMILESOC1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1O
InChIInChI=1S/C22H20F2N6O3/c23-14-4-2-1-3-13(14)11-30-18(16-6-8-33-28-16)9-17(27-30)21-25-10-15(24)22(26-21)29-7-5-19(31)20(32)12-29/h1-4,6,8-10,19-20,31-32H,5,7,11-12H2
InChIKeyMKXQMGNCZGAANU-UHFFFAOYSA-N
XLogP2.25
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 123325967
3-[3-[5-fluoro-4-(3-fluoropiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 90446386
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidine-3-sulfonamide
CID 90445895
3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 90446134
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 90446387
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one
CID 86267521
3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole;formic acid
CID 144886548
1-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylpropan-2-one
CID 147914844
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-2-one
CID 118697556
(3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid
CID 90445814
3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrazol-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 90446402
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5,5-dimethylpiperidine-2-carboxylic acid
CID 90446260

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol?
The IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol (CID 123364104) is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol.
What is the SMILES notation for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol?
The canonical SMILES for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol is OC1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1O.
What is the InChIKey of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol?
The InChIKey is MKXQMGNCZGAANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c23-14-4-2-1-3-13(14)11-30-18(16-6-8-33-28-16)9-17(27-30)21-25-10-15(24)22(26-21)29-7-5-19(31)20(32)12-29/h1-4,6,8-10,19-20,31-32H,5,7,11-12H2.
What are the key properties of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol?
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol has a molecular weight of 454.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-3,4-diol is sourced from PubChem (CID 123364104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).