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

C22H20F4N6O3 — CID 90451888

IUPAC(4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C22H20F4N6O3/c1-11(30-20-28-6-4-18(31-20)32-16(12(2)33)10-35-21(32)34)19-15(23)7-14(9-29-19)13-3-5-27-17(8-13)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,28,30,31)/t11-,12+,16+/m0/s1
InChIKeySYJIJRYLJLWTSU-HWWQOWPSSA-N
MW492.43 g/mol
LogP3.97
Rot. Bonds6

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

(4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90451888) has the molecular formula C22H20F4N6O3 and a molecular weight of 492.43 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90451888
Molecular FormulaC22H20F4N6O3
Molecular Weight492.43 g/mol
Exact Mass492.15
IUPAC Name(4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C22H20F4N6O3/c1-11(30-20-28-6-4-18(31-20)32-16(12(2)33)10-35-21(32)34)19-15(23)7-14(9-29-19)13-3-5-27-17(8-13)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,28,30,31)/t11-,12+,16+/m0/s1
InChIKeySYJIJRYLJLWTSU-HWWQOWPSSA-N
XLogP3.97
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90451888) is (4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is SYJIJRYLJLWTSU-HWWQOWPSSA-N. The full InChI is InChI=1S/C22H20F4N6O3/c1-11(30-20-28-6-4-18(31-20)32-16(12(2)33)10-35-21(32)34)19-15(23)7-14(9-29-19)13-3-5-27-17(8-13)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,28,30,31)/t11-,12+,16+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 492.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).