4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C22H19F5N6O2 — CID 90416568

IUPAC4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2[C@H](C)F)n1)c1ncc(-c2cccc(C(F)(F)F)c2F)cn1
InChIInChI=1S/C22H19F5N6O2/c1-11(23)16-10-35-21(34)33(16)17-6-7-28-20(32-17)31-12(2)19-29-8-13(9-30-19)14-4-3-5-15(18(14)24)22(25,26)27/h3-9,11-12,16H,10H2,1-2H3,(H,28,31,32)/t11-,12-,16?/m0/s1
InChIKeyGRLDXWXKPBGGFY-YSWZKLOHSA-N
MW494.42 g/mol
LogP4.95
Rot. Bonds6

About 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90416568) has the molecular formula C22H19F5N6O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90416568
Molecular FormulaC22H19F5N6O2
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OCC2[C@H](C)F)n1)c1ncc(-c2cccc(C(F)(F)F)c2F)cn1
InChIInChI=1S/C22H19F5N6O2/c1-11(23)16-10-35-21(34)33(16)17-6-7-28-20(32-17)31-12(2)19-29-8-13(9-30-19)14-4-3-5-15(18(14)24)22(25,26)27/h3-9,11-12,16H,10H2,1-2H3,(H,28,31,32)/t11-,12-,16?/m0/s1
InChIKeyGRLDXWXKPBGGFY-YSWZKLOHSA-N
XLogP4.95
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90416568) is 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OCC2[C@H](C)F)n1)c1ncc(-c2cccc(C(F)(F)F)c2F)cn1.
What is the InChIKey of 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is GRLDXWXKPBGGFY-YSWZKLOHSA-N. The full InChI is InChI=1S/C22H19F5N6O2/c1-11(23)16-10-35-21(34)33(16)17-6-7-28-20(32-17)31-12(2)19-29-8-13(9-30-19)14-4-3-5-15(18(14)24)22(25,26)27/h3-9,11-12,16H,10H2,1-2H3,(H,28,31,32)/t11-,12-,16?/m0/s1.
What are the key properties of 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 494.42 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90416568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).