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

C21H17F5N6O3 — CID 90446301

IUPAC3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol
SMILESOCC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C21H17F5N6O3/c22-13-4-2-1-3-12(13)9-32-17(15-5-6-35-31-15)7-16(30-32)19-27-8-14(23)18(29-19)28-10-20(34,11-33)21(24,25)26/h1-8,33-34H,9-11H2,(H,27,28,29)
InChIKeyOMANIUHOVWOZJL-UHFFFAOYSA-N
MW496.40 g/mol
LogP3.02
Rot. Bonds8

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

3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol (PubChem CID 90446301) has the molecular formula C21H17F5N6O3 and a molecular weight of 496.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol
PubChem CID90446301
Molecular FormulaC21H17F5N6O3
Molecular Weight496.40 g/mol
Exact Mass496.13
IUPAC Name3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol
SMILESOCC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F
InChIInChI=1S/C21H17F5N6O3/c22-13-4-2-1-3-12(13)9-32-17(15-5-6-35-31-15)7-16(30-32)19-27-8-14(23)18(29-19)28-10-20(34,11-33)21(24,25)26/h1-8,33-34H,9-11H2,(H,27,28,29)
InChIKeyOMANIUHOVWOZJL-UHFFFAOYSA-N
XLogP3.02
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol?
The IUPAC name of 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol (CID 90446301) is 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol.
What is the SMILES notation for 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol?
The canonical SMILES for 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol is OCC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol?
The InChIKey is OMANIUHOVWOZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N6O3/c22-13-4-2-1-3-12(13)9-32-17(15-5-6-35-31-15)7-16(30-32)19-27-8-14(23)18(29-19)28-10-20(34,11-33)21(24,25)26/h1-8,33-34H,9-11H2,(H,27,28,29).
What are the key properties of 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol?
3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol has a molecular weight of 496.40 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propane-1,2-diol is sourced from PubChem (CID 90446301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).