(4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C28H25F2N5O3 — CID 89490009

IUPAC(4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(Nc1ncc(F)c(N2C(=O)OC(C)(C)[C@H]2c2ccccc2)n1)c1ccc(Oc2ccc(F)cc2)cn1
InChIInChI=1S/C28H25F2N5O3/c1-17(23-14-13-21(15-31-23)37-20-11-9-19(29)10-12-20)33-26-32-16-22(30)25(34-26)35-24(18-7-5-4-6-8-18)28(2,3)38-27(35)36/h4-17,24H,1-3H3,(H,32,33,34)/t17?,24-/m1/s1
InChIKeyDAFGPZFSQINQHZ-FZYLFJGDSA-N
MW517.54 g/mol
LogP6.59
Rot. Bonds7

About (4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 89490009) has the molecular formula C28H25F2N5O3 and a molecular weight of 517.54 g/mol. Its IUPAC name is (4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID89490009
Molecular FormulaC28H25F2N5O3
Molecular Weight517.54 g/mol
Exact Mass517.19
IUPAC Name(4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(Nc1ncc(F)c(N2C(=O)OC(C)(C)[C@H]2c2ccccc2)n1)c1ccc(Oc2ccc(F)cc2)cn1
InChIInChI=1S/C28H25F2N5O3/c1-17(23-14-13-21(15-31-23)37-20-11-9-19(29)10-12-20)33-26-32-16-22(30)25(34-26)35-24(18-7-5-4-6-8-18)28(2,3)38-27(35)36/h4-17,24H,1-3H3,(H,32,33,34)/t17?,24-/m1/s1
InChIKeyDAFGPZFSQINQHZ-FZYLFJGDSA-N
XLogP6.59
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 89490009) is (4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CC(Nc1ncc(F)c(N2C(=O)OC(C)(C)[C@H]2c2ccccc2)n1)c1ccc(Oc2ccc(F)cc2)cn1.
What is the InChIKey of (4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is DAFGPZFSQINQHZ-FZYLFJGDSA-N. The full InChI is InChI=1S/C28H25F2N5O3/c1-17(23-14-13-21(15-31-23)37-20-11-9-19(29)10-12-20)33-26-32-16-22(30)25(34-26)35-24(18-7-5-4-6-8-18)28(2,3)38-27(35)36/h4-17,24H,1-3H3,(H,32,33,34)/t17?,24-/m1/s1.
What are the key properties of (4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 517.54 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[5-fluoro-2-[1-[5-(4-fluorophenoxy)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).