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

C20H18F2N6O3 — CID 86269575

IUPAC(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C20H18F2N6O3/c21-14-4-2-1-3-12(14)10-28-18(16-5-6-31-27-16)7-17(26-28)20-24-9-15(22)19(25-20)23-8-13(30)11-29/h1-7,9,13,29-30H,8,10-11H2,(H,23,24,25)/t13-/m0/s1
InChIKeyPSBYAJJCJIQNME-ZDUSSCGKSA-N
MW428.40 g/mol
LogP2.09
Rot. Bonds8

About (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]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]amino]propane-1,2-diol (PubChem CID 86269575) has the molecular formula C20H18F2N6O3 and a molecular weight of 428.40 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]amino]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]amino]propane-1,2-diol
PubChem CID86269575
Molecular FormulaC20H18F2N6O3
Molecular Weight428.40 g/mol
Exact Mass428.14
IUPAC Name(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C20H18F2N6O3/c21-14-4-2-1-3-12(14)10-28-18(16-5-6-31-27-16)7-17(26-28)20-24-9-15(22)19(25-20)23-8-13(30)11-29/h1-7,9,13,29-30H,8,10-11H2,(H,23,24,25)/t13-/m0/s1
InChIKeyPSBYAJJCJIQNME-ZDUSSCGKSA-N
XLogP2.09
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
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]amino]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]amino]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]amino]propane-1,2-diol (CID 86269575) is (2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]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]amino]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]amino]propane-1,2-diol is OC[C@@H](O)CNc1nc(-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]amino]propane-1,2-diol?
The InChIKey is PSBYAJJCJIQNME-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F2N6O3/c21-14-4-2-1-3-12(14)10-28-18(16-5-6-31-27-16)7-17(26-28)20-24-9-15(22)19(25-20)23-8-13(30)11-29/h1-7,9,13,29-30H,8,10-11H2,(H,23,24,25)/t13-/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]amino]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]amino]propane-1,2-diol has a molecular weight of 428.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 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]amino]propane-1,2-diol is sourced from PubChem (CID 86269575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).