2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol

C24H16F4N6O2 — CID 86269578

IUPAC2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol
SMILESOc1c(F)cc(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)cc1F
InChIInChI=1S/C24H16F4N6O2/c25-15-4-2-1-3-14(15)12-34-21(19-5-6-36-33-19)9-20(32-34)24-30-11-18(28)23(31-24)29-10-13-7-16(26)22(35)17(27)8-13/h1-9,11,35H,10,12H2,(H,29,30,31)
InChIKeyZQGKIEHUTNXVOI-UHFFFAOYSA-N
MW496.42 g/mol
LogP4.92
Rot. Bonds7

About 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol

2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol (PubChem CID 86269578) has the molecular formula C24H16F4N6O2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol
PubChem CID86269578
Molecular FormulaC24H16F4N6O2
Molecular Weight496.42 g/mol
Exact Mass496.13
IUPAC Name2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol
SMILESOc1c(F)cc(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)cc1F
InChIInChI=1S/C24H16F4N6O2/c25-15-4-2-1-3-14(15)12-34-21(19-5-6-36-33-19)9-20(32-34)24-30-11-18(28)23(31-24)29-10-13-7-16(26)22(35)17(27)8-13/h1-9,11,35H,10,12H2,(H,29,30,31)
InChIKeyZQGKIEHUTNXVOI-UHFFFAOYSA-N
XLogP4.92
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol?
The IUPAC name of 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol (CID 86269578) is 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol is Oc1c(F)cc(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)cc1F.
What is the InChIKey of 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol?
The InChIKey is ZQGKIEHUTNXVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N6O2/c25-15-4-2-1-3-14(15)12-34-21(19-5-6-36-33-19)9-20(32-34)24-30-11-18(28)23(31-24)29-10-13-7-16(26)22(35)17(27)8-13/h1-9,11,35H,10,12H2,(H,29,30,31).
What are the key properties of 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol?
2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol has a molecular weight of 496.42 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 86269578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).