5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine

C23H25FN4O3S — CID 59177792

IUPAC5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine
SMILESC[C@H](Oc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C23H25FN4O3S/c1-16(17-9-11-28(12-10-17)23-26-13-19(24)14-27-23)31-20-5-8-22(25-15-20)18-3-6-21(7-4-18)32(2,29)30/h3-8,13-17H,9-12H2,1-2H3/t16-/m0/s1
InChIKeyAGAASUFELCIWMG-INIZCTEOSA-N
MW456.54 g/mol
LogP3.77
Rot. Bonds6

About 5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine

5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine (PubChem CID 59177792) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine
PubChem CID59177792
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine
SMILESC[C@H](Oc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C23H25FN4O3S/c1-16(17-9-11-28(12-10-17)23-26-13-19(24)14-27-23)31-20-5-8-22(25-15-20)18-3-6-21(7-4-18)32(2,29)30/h3-8,13-17H,9-12H2,1-2H3/t16-/m0/s1
InChIKeyAGAASUFELCIWMG-INIZCTEOSA-N
XLogP3.77
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine (CID 59177792) is 5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine is C[C@H](Oc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine?
The InChIKey is AGAASUFELCIWMG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-16(17-9-11-28(12-10-17)23-26-13-19(24)14-27-23)31-20-5-8-22(25-15-20)18-3-6-21(7-4-18)32(2,29)30/h3-8,13-17H,9-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine?
5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine has a molecular weight of 456.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 59177792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).