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

C25H25F2N7O2 — CID 168823459

IUPAC3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile
SMILESCc1cnn(-c2ncnc(N3CCC(C(=O)N4OCC[C@H]4c4cc(F)c(C)c(C#N)c4)CC3)c2F)c1
InChIInChI=1S/C25H25F2N7O2/c1-15-12-31-33(13-15)24-22(27)23(29-14-30-24)32-6-3-17(4-7-32)25(35)34-21(5-8-36-34)18-9-19(11-28)16(2)20(26)10-18/h9-10,12-14,17,21H,3-8H2,1-2H3/t21-/m0/s1
InChIKeyRSOGKRCOXSRWOL-NRFANRHFSA-N
MW493.52 g/mol
LogP3.55
Rot. Bonds4

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

3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile (PubChem CID 168823459) has the molecular formula C25H25F2N7O2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile
PubChem CID168823459
Molecular FormulaC25H25F2N7O2
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile
SMILESCc1cnn(-c2ncnc(N3CCC(C(=O)N4OCC[C@H]4c4cc(F)c(C)c(C#N)c4)CC3)c2F)c1
InChIInChI=1S/C25H25F2N7O2/c1-15-12-31-33(13-15)24-22(27)23(29-14-30-24)32-6-3-17(4-7-32)25(35)34-21(5-8-36-34)18-9-19(11-28)16(2)20(26)10-18/h9-10,12-14,17,21H,3-8H2,1-2H3/t21-/m0/s1
InChIKeyRSOGKRCOXSRWOL-NRFANRHFSA-N
XLogP3.55
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.55
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-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile?
The IUPAC name of 3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile (CID 168823459) is 3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile is Cc1cnn(-c2ncnc(N3CCC(C(=O)N4OCC[C@H]4c4cc(F)c(C)c(C#N)c4)CC3)c2F)c1.
What is the InChIKey of 3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile?
The InChIKey is RSOGKRCOXSRWOL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25F2N7O2/c1-15-12-31-33(13-15)24-22(27)23(29-14-30-24)32-6-3-17(4-7-32)25(35)34-21(5-8-36-34)18-9-19(11-28)16(2)20(26)10-18/h9-10,12-14,17,21H,3-8H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile?
3-fluoro-5-[(3S)-2-[1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile has a molecular weight of 493.52 g/mol, XLogP of 3.55, 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-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-2-methylbenzonitrile is sourced from PubChem (CID 168823459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).