2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H13F9N6O2 — CID 90445999

IUPAC2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(CNc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H13F9N6O2/c22-11-3-1-2-10(16(11)24)8-36-15(13-4-5-38-35-13)6-14(34-36)18-31-7-12(23)17(33-18)32-9-19(37,20(25,26)27)21(28,29)30/h1-7,37H,8-9H2,(H,31,32,33)
InChIKeyJORBTWFMZHYAHG-UHFFFAOYSA-N
MW552.36 g/mol
LogP4.73
Rot. Bonds7

About 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 90445999) has the molecular formula C21H13F9N6O2 and a molecular weight of 552.36 g/mol. Its IUPAC name is 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID90445999
Molecular FormulaC21H13F9N6O2
Molecular Weight552.36 g/mol
Exact Mass552.10
IUPAC Name2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(CNc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H13F9N6O2/c22-11-3-1-2-10(16(11)24)8-36-15(13-4-5-38-35-13)6-14(34-36)18-31-7-12(23)17(33-18)32-9-19(37,20(25,26)27)21(28,29)30/h1-7,37H,8-9H2,(H,31,32,33)
InChIKeyJORBTWFMZHYAHG-UHFFFAOYSA-N
XLogP4.73
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.36
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 90445999) is 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is JORBTWFMZHYAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F9N6O2/c22-11-3-1-2-10(16(11)24)8-36-15(13-4-5-38-35-13)6-14(34-36)18-31-7-12(23)17(33-18)32-9-19(37,20(25,26)27)21(28,29)30/h1-7,37H,8-9H2,(H,31,32,33).
What are the key properties of 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 552.36 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 90445999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).