(4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C21H20ClF2N5O3 — CID 90451971

About (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90451971) has the molecular formula C21H20ClF2N5O3 and a molecular weight of 463.87 g/mol. Its IUPAC name is (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
• PubChem CID: 90451971
• Molecular Formula: C21H20ClF2N5O3
• Molecular Weight: 463.87 g/mol
• Exact Mass: 463.12
• IUPAC Name: (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
• SMILES: C[C@H](c1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(F)c(-c2cnn(C)c2)cc1F
• InChI: InChI=1S/C21H20ClF2N5O3/c1-10(13-4-16(24)14(5-15(13)23)12-7-25-28(3)8-12)20-26-18(22)6-19(27-20)29-17(11(2)30)9-32-21(29)31/h4-8,10-11,17,30H,9H2,1-3H3/t10-,11+,17+/m0/s1
• InChIKey: DHUAMXPDUGZPMC-WVQJBOLRSA-N
• XLogP: 3.67
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.87
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90451971) is (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](c1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(F)c(-c2cnn(C)c2)cc1F.

What is the InChIKey of (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

The InChIKey is DHUAMXPDUGZPMC-WVQJBOLRSA-N. The full InChI is InChI=1S/C21H20ClF2N5O3/c1-10(13-4-16(24)14(5-15(13)23)12-7-25-28(3)8-12)20-26-18(22)6-19(27-20)29-17(11(2)30)9-32-21(29)31/h4-8,10-11,17,30H,9H2,1-3H3/t10-,11+,17+/m0/s1.

What are the key properties of (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?

(4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 463.87 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[6-chloro-2-[(1S)-1-[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).