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

C21H20F2N6O3 — CID 86269783

IUPAC(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol
SMILESCN(C[C@H](O)CO)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C21H20F2N6O3/c1-28(11-14(31)12-30)21-16(23)9-24-20(25-21)18-8-19(17-6-7-32-27-17)29(26-18)10-13-4-2-3-5-15(13)22/h2-9,14,30-31H,10-12H2,1H3/t14-/m0/s1
InChIKeySMUVPEIPKOMFSU-AWEZNQCLSA-N
MW442.43 g/mol
LogP2.11
Rot. Bonds8

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

(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol (PubChem CID 86269783) has the molecular formula C21H20F2N6O3 and a molecular weight of 442.43 g/mol. Its IUPAC name is (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol
PubChem CID86269783
Molecular FormulaC21H20F2N6O3
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol
SMILESCN(C[C@H](O)CO)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C21H20F2N6O3/c1-28(11-14(31)12-30)21-16(23)9-24-20(25-21)18-8-19(17-6-7-32-27-17)29(26-18)10-13-4-2-3-5-15(13)22/h2-9,14,30-31H,10-12H2,1H3/t14-/m0/s1
InChIKeySMUVPEIPKOMFSU-AWEZNQCLSA-N
XLogP2.11
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol (CID 86269783) is (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol is CN(C[C@H](O)CO)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol?
The InChIKey is SMUVPEIPKOMFSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20F2N6O3/c1-28(11-14(31)12-30)21-16(23)9-24-20(25-21)18-8-19(17-6-7-32-27-17)29(26-18)10-13-4-2-3-5-15(13)22/h2-9,14,30-31H,10-12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol?
(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol has a molecular weight of 442.43 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol is sourced from PubChem (CID 86269783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).