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

C21H14F8N6O2 — CID 118233423

IUPAC1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILESOC(CNc1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-15(18-30-5-6-37-18)7-14(34-35)17-31-8-13(23)16(33-17)32-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,31,32,33)
InChIKeyDACRCIZFBICFRT-UHFFFAOYSA-N
MW534.37 g/mol
LogP4.59
Rot. Bonds7

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

1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (PubChem CID 118233423) has the molecular formula C21H14F8N6O2 and a molecular weight of 534.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
PubChem CID118233423
Molecular FormulaC21H14F8N6O2
Molecular Weight534.37 g/mol
Exact Mass534.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILESOC(CNc1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-15(18-30-5-6-37-18)7-14(34-35)17-31-8-13(23)16(33-17)32-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,31,32,33)
InChIKeyDACRCIZFBICFRT-UHFFFAOYSA-N
XLogP4.59
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.37
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (CID 118233423) is 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is OC(CNc1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The InChIKey is DACRCIZFBICFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-15(18-30-5-6-37-18)7-14(34-35)17-31-8-13(23)16(33-17)32-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,31,32,33).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol has a molecular weight of 534.37 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is sourced from PubChem (CID 118233423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).