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

C23H25FN6O2 — CID 127038123

IUPAC(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCN1CCN(C[C@H]2CN(c3ccc(-n4cc(-c5ccccn5)cn4)c(F)c3)C(=O)O2)CC1
InChIInChI=1S/C23H25FN6O2/c1-27-8-10-28(11-9-27)15-19-16-29(23(31)32-19)18-5-6-22(20(24)12-18)30-14-17(13-26-30)21-4-2-3-7-25-21/h2-7,12-14,19H,8-11,15-16H2,1H3/t19-/m0/s1
InChIKeyHBOFHOXFJRNIRL-IBGZPJMESA-N
MW436.49 g/mol
LogP2.65
Rot. Bonds5

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

(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 127038123) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID127038123
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCN1CCN(C[C@H]2CN(c3ccc(-n4cc(-c5ccccn5)cn4)c(F)c3)C(=O)O2)CC1
InChIInChI=1S/C23H25FN6O2/c1-27-8-10-28(11-9-27)15-19-16-29(23(31)32-19)18-5-6-22(20(24)12-18)30-14-17(13-26-30)21-4-2-3-7-25-21/h2-7,12-14,19H,8-11,15-16H2,1H3/t19-/m0/s1
InChIKeyHBOFHOXFJRNIRL-IBGZPJMESA-N
XLogP2.65
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.65
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-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one (CID 127038123) is (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one is CN1CCN(C[C@H]2CN(c3ccc(-n4cc(-c5ccccn5)cn4)c(F)c3)C(=O)O2)CC1.
What is the InChIKey of (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is HBOFHOXFJRNIRL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-27-8-10-28(11-9-27)15-19-16-29(23(31)32-19)18-5-6-22(20(24)12-18)30-14-17(13-26-30)21-4-2-3-7-25-21/h2-7,12-14,19H,8-11,15-16H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one?
(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 436.49 g/mol, XLogP of 2.65, 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-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 127038123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).