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

C22H24F2N6O2 — CID 90349518

IUPAC(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(-c3cnn(C)c3)cc2F)ncc1F
InChIInChI=1S/C22H24F2N6O2/c1-12(2)19-11-32-22(31)30(19)20-18(24)9-25-21(28-20)27-13(3)16-6-5-14(7-17(16)23)15-8-26-29(4)10-15/h5-10,12-13,19H,11H2,1-4H3,(H,25,27,28)/t13-,19+/m0/s1
InChIKeyGQQIMRLIICRWSE-ORAYPTAESA-N
MW442.47 g/mol
LogP4.31
Rot. Bonds6

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

(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90349518) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90349518
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(-c3cnn(C)c3)cc2F)ncc1F
InChIInChI=1S/C22H24F2N6O2/c1-12(2)19-11-32-22(31)30(19)20-18(24)9-25-21(28-20)27-13(3)16-6-5-14(7-17(16)23)15-8-26-29(4)10-15/h5-10,12-13,19H,11H2,1-4H3,(H,25,27,28)/t13-,19+/m0/s1
InChIKeyGQQIMRLIICRWSE-ORAYPTAESA-N
XLogP4.31
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90349518) is (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(-c3cnn(C)c3)cc2F)ncc1F.
What is the InChIKey of (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is GQQIMRLIICRWSE-ORAYPTAESA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-12(2)19-11-32-22(31)30(19)20-18(24)9-25-21(28-20)27-13(3)16-6-5-14(7-17(16)23)15-8-26-29(4)10-15/h5-10,12-13,19H,11H2,1-4H3,(H,25,27,28)/t13-,19+/m0/s1.
What are the key properties of (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 442.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90349518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).