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

C22H19F5N6O2 — CID 90452102

IUPAC(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C22H19F5N6O2/c1-11(23)16-10-35-21(34)33(16)18-4-6-29-20(32-18)31-12(2)19-15(24)7-14(9-30-19)13-3-5-28-17(8-13)22(25,26)27/h3-9,11-12,16H,10H2,1-2H3,(H,29,31,32)/t11-,12-,16+/m0/s1
InChIKeyIOIQVLOYWKIJAZ-MQIPJXDCSA-N
MW494.42 g/mol
LogP4.95
Rot. Bonds6

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

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90452102) has the molecular formula C22H19F5N6O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90452102
Molecular FormulaC22H19F5N6O2
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C22H19F5N6O2/c1-11(23)16-10-35-21(34)33(16)18-4-6-29-20(32-18)31-12(2)19-15(24)7-14(9-30-19)13-3-5-28-17(8-13)22(25,26)27/h3-9,11-12,16H,10H2,1-2H3,(H,29,31,32)/t11-,12-,16+/m0/s1
InChIKeyIOIQVLOYWKIJAZ-MQIPJXDCSA-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 (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]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 (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90452102) is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F.
What is the InChIKey of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is IOIQVLOYWKIJAZ-MQIPJXDCSA-N. The full InChI is InChI=1S/C22H19F5N6O2/c1-11(23)16-10-35-21(34)33(16)18-4-6-29-20(32-18)31-12(2)19-15(24)7-14(9-30-19)13-3-5-28-17(8-13)22(25,26)27/h3-9,11-12,16H,10H2,1-2H3,(H,29,31,32)/t11-,12-,16+/m0/s1.
What are the key properties of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]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 (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90452102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).