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

C18H15F3N6O2S — CID 129286852

IUPAC(4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cnc(-c2ccnc(F)c2)s1
InChIInChI=1S/C18H15F3N6O2S/c1-9(13-7-23-16(30-13)10-2-3-22-14(21)4-10)25-17-24-6-12(20)15(26-17)27-11(5-19)8-29-18(27)28/h2-4,6-7,9,11H,5,8H2,1H3,(H,24,25,26)/t9-,11-/m0/s1
InChIKeyLAVCAOAYAIPTIB-ONGXEEELSA-N
MW436.42 g/mol
LogP3.74
Rot. Bonds6

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

(4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 129286852) has the molecular formula C18H15F3N6O2S and a molecular weight of 436.42 g/mol. Its IUPAC name is (4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
PubChem CID129286852
Molecular FormulaC18H15F3N6O2S
Molecular Weight436.42 g/mol
Exact Mass436.09
IUPAC Name(4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cnc(-c2ccnc(F)c2)s1
InChIInChI=1S/C18H15F3N6O2S/c1-9(13-7-23-16(30-13)10-2-3-22-14(21)4-10)25-17-24-6-12(20)15(26-17)27-11(5-19)8-29-18(27)28/h2-4,6-7,9,11H,5,8H2,1H3,(H,24,25,26)/t9-,11-/m0/s1
InChIKeyLAVCAOAYAIPTIB-ONGXEEELSA-N
XLogP3.74
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one (CID 129286852) is (4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cnc(-c2ccnc(F)c2)s1.
What is the InChIKey of (4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is LAVCAOAYAIPTIB-ONGXEEELSA-N. The full InChI is InChI=1S/C18H15F3N6O2S/c1-9(13-7-23-16(30-13)10-2-3-22-14(21)4-10)25-17-24-6-12(20)15(26-17)27-11(5-19)8-29-18(27)28/h2-4,6-7,9,11H,5,8H2,1H3,(H,24,25,26)/t9-,11-/m0/s1.
What are the key properties of (4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
(4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 436.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[5-fluoro-2-[[(1S)-1-[2-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 129286852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).