3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile

C24H24FN7O2 — CID 168823434

IUPAC3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESCn1nccc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1
InChIInChI=1S/C24H24FN7O2/c1-30-22(2-6-29-30)20-13-23(28-15-27-20)31-7-3-17(4-8-31)24(33)32-21(5-9-34-32)18-10-16(14-26)11-19(25)12-18/h2,6,10-13,15,17,21H,3-5,7-9H2,1H3/t21-/m0/s1
InChIKeyWUOWVWYHQZETTR-NRFANRHFSA-N
MW461.50 g/mol
LogP3.01
Rot. Bonds4

About 3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile

3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile (PubChem CID 168823434) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
PubChem CID168823434
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESCn1nccc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1
InChIInChI=1S/C24H24FN7O2/c1-30-22(2-6-29-30)20-13-23(28-15-27-20)31-7-3-17(4-8-31)24(33)32-21(5-9-34-32)18-10-16(14-26)11-19(25)12-18/h2,6,10-13,15,17,21H,3-5,7-9H2,1H3/t21-/m0/s1
InChIKeyWUOWVWYHQZETTR-NRFANRHFSA-N
XLogP3.01
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile (CID 168823434) is 3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile is Cn1nccc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1.
What is the InChIKey of 3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The InChIKey is WUOWVWYHQZETTR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-30-22(2-6-29-30)20-13-23(28-15-27-20)31-7-3-17(4-8-31)24(33)32-21(5-9-34-32)18-10-16(14-26)11-19(25)12-18/h2,6,10-13,15,17,21H,3-5,7-9H2,1H3/t21-/m0/s1.
What are the key properties of 3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile has a molecular weight of 461.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3S)-2-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 168823434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).