2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol

C20H16F4N6O2 — CID 90445994

IUPAC2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol
SMILESOCC(F)(F)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C20H16F4N6O2/c21-13-4-2-1-3-12(13)9-30-17(15-5-6-32-29-15)7-16(28-30)19-25-8-14(22)18(27-19)26-10-20(23,24)11-31/h1-8,31H,9-11H2,(H,25,26,27)
InChIKeyGOFDEGKCNBAPSJ-UHFFFAOYSA-N
MW448.38 g/mol
LogP3.36
Rot. Bonds8

About 2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol

2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 90445994) has the molecular formula C20H16F4N6O2 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID90445994
Molecular FormulaC20H16F4N6O2
Molecular Weight448.38 g/mol
Exact Mass448.13
IUPAC Name2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol
SMILESOCC(F)(F)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C20H16F4N6O2/c21-13-4-2-1-3-12(13)9-30-17(15-5-6-32-29-15)7-16(28-30)19-25-8-14(22)18(27-19)26-10-20(23,24)11-31/h1-8,31H,9-11H2,(H,25,26,27)
InChIKeyGOFDEGKCNBAPSJ-UHFFFAOYSA-N
XLogP3.36
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol (CID 90445994) is 2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol is OCC(F)(F)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is GOFDEGKCNBAPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O2/c21-13-4-2-1-3-12(13)9-30-17(15-5-6-32-29-15)7-16(28-30)19-25-8-14(22)18(27-19)26-10-20(23,24)11-31/h1-8,31H,9-11H2,(H,25,26,27).
What are the key properties of 2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol?
2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 448.38 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 90445994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).