(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one

C21H17FN6O2 — CID 127039085

IUPAC(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnc2)CN1c1ccc(-n2cc(-c3ccccn3)cn2)c(F)c1
InChIInChI=1S/C21H17FN6O2/c22-18-9-16(27-13-17(30-21(27)29)12-26-8-7-23-14-26)4-5-20(18)28-11-15(10-25-28)19-3-1-2-6-24-19/h1-11,14,17H,12-13H2/t17-/m0/s1
InChIKeyLQMOUAQPXKPVMP-KRWDZBQOSA-N
MW404.41 g/mol
LogP3.30
Rot. Bonds5

About (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 127039085) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID127039085
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnc2)CN1c1ccc(-n2cc(-c3ccccn3)cn2)c(F)c1
InChIInChI=1S/C21H17FN6O2/c22-18-9-16(27-13-17(30-21(27)29)12-26-8-7-23-14-26)4-5-20(18)28-11-15(10-25-28)19-3-1-2-6-24-19/h1-11,14,17H,12-13H2/t17-/m0/s1
InChIKeyLQMOUAQPXKPVMP-KRWDZBQOSA-N
XLogP3.30
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 127039085) is (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2ccnc2)CN1c1ccc(-n2cc(-c3ccccn3)cn2)c(F)c1.
What is the InChIKey of (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is LQMOUAQPXKPVMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17FN6O2/c22-18-9-16(27-13-17(30-21(27)29)12-26-8-7-23-14-26)4-5-20(18)28-11-15(10-25-28)19-3-1-2-6-24-19/h1-11,14,17H,12-13H2/t17-/m0/s1.
What are the key properties of (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 404.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-(imidazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 127039085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).