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

C24H24FN7O2 — CID 168823426

IUPAC3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESCc1[nH]ncc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1
InChIInChI=1S/C24H24FN7O2/c1-15-20(13-29-30-15)21-11-23(28-14-27-21)31-5-2-17(3-6-31)24(33)32-22(4-7-34-32)18-8-16(12-26)9-19(25)10-18/h8-11,13-14,17,22H,2-7H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyIKZJKYYOHSYAGF-QFIPXVFZSA-N
MW461.50 g/mol
LogP3.31
Rot. Bonds4

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

3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile (PubChem CID 168823426) 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-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
PubChem CID168823426
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESCc1[nH]ncc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1
InChIInChI=1S/C24H24FN7O2/c1-15-20(13-29-30-15)21-11-23(28-14-27-21)31-5-2-17(3-6-31)24(33)32-22(4-7-34-32)18-8-16(12-26)9-19(25)10-18/h8-11,13-14,17,22H,2-7H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyIKZJKYYOHSYAGF-QFIPXVFZSA-N
XLogP3.31
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile (CID 168823426) is 3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-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-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile is Cc1[nH]ncc1-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-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The InChIKey is IKZJKYYOHSYAGF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-15-20(13-29-30-15)21-11-23(28-14-27-21)31-5-2-17(3-6-31)24(33)32-22(4-7-34-32)18-8-16(12-26)9-19(25)10-18/h8-11,13-14,17,22H,2-7H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of 3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile has a molecular weight of 461.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3S)-2-[1-[6-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 168823426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).