[(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone

C23H24ClFN6O2 — CID 168823448

IUPAC[(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESCn1nccc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(Cl)c3)CC2)ncn1
InChIInChI=1S/C23H24ClFN6O2/c1-29-21(2-6-28-29)19-13-22(27-14-26-19)30-7-3-15(4-8-30)23(32)31-20(5-9-33-31)16-10-17(24)12-18(25)11-16/h2,6,10-15,20H,3-5,7-9H2,1H3/t20-/m0/s1
InChIKeyOIZDCNLGEZEJBW-FQEVSTJZSA-N
MW470.94 g/mol
LogP3.79
Rot. Bonds4

About [(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone

[(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 168823448) has the molecular formula C23H24ClFN6O2 and a molecular weight of 470.94 g/mol. Its IUPAC name is [(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
PubChem CID168823448
Molecular FormulaC23H24ClFN6O2
Molecular Weight470.94 g/mol
Exact Mass470.16
IUPAC Name[(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESCn1nccc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(Cl)c3)CC2)ncn1
InChIInChI=1S/C23H24ClFN6O2/c1-29-21(2-6-28-29)19-13-22(27-14-26-19)30-7-3-15(4-8-30)23(32)31-20(5-9-33-31)16-10-17(24)12-18(25)11-16/h2,6,10-15,20H,3-5,7-9H2,1H3/t20-/m0/s1
InChIKeyOIZDCNLGEZEJBW-FQEVSTJZSA-N
XLogP3.79
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (CID 168823448) is [(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is Cn1nccc1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(Cl)c3)CC2)ncn1.
What is the InChIKey of [(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The InChIKey is OIZDCNLGEZEJBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24ClFN6O2/c1-29-21(2-6-28-29)19-13-22(27-14-26-19)30-7-3-15(4-8-30)23(32)31-20(5-9-33-31)16-10-17(24)12-18(25)11-16/h2,6,10-15,20H,3-5,7-9H2,1H3/t20-/m0/s1.
What are the key properties of [(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
[(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 470.94 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-chloro-5-fluorophenyl)-1,2-oxazolidin-2-yl]-[1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 168823448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).