(4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C22H22F3N7O3 — CID 90347613

IUPAC(4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ncc(Oc2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C22H22F3N7O3/c1-12(2)16-11-34-21(33)32(16)17-6-7-26-20(31-17)30-13(3)19-28-9-15(10-29-19)35-18-5-4-14(8-27-18)22(23,24)25/h4-10,12-13,16H,11H2,1-3H3,(H,26,30,31)/t13?,16-/m1/s1
InChIKeyIRIIWWCHUWDIJD-FQNRMIAFSA-N
MW489.46 g/mol
LogP4.63
Rot. Bonds7

About (4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90347613) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90347613
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name(4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ncc(Oc2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C22H22F3N7O3/c1-12(2)16-11-34-21(33)32(16)17-6-7-26-20(31-17)30-13(3)19-28-9-15(10-29-19)35-18-5-4-14(8-27-18)22(23,24)25/h4-10,12-13,16H,11H2,1-3H3,(H,26,30,31)/t13?,16-/m1/s1
InChIKeyIRIIWWCHUWDIJD-FQNRMIAFSA-N
XLogP4.63
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90347613) is (4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ncc(Oc2ccc(C(F)(F)F)cn2)cn1.
What is the InChIKey of (4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is IRIIWWCHUWDIJD-FQNRMIAFSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-12(2)16-11-34-21(33)32(16)17-6-7-26-20(31-17)30-13(3)19-28-9-15(10-29-19)35-18-5-4-14(8-27-18)22(23,24)25/h4-10,12-13,16H,11H2,1-3H3,(H,26,30,31)/t13?,16-/m1/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 489.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-[2-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).