(5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate

C23H27FN6O4S — CID 71716738

IUPAC(5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCc1cnc(OC(=O)N2CCC(n3cc(CNc4ccc(S(C)(=O)=O)cc4F)cn3)CC2)nc1
InChIInChI=1S/C23H27FN6O4S/c1-3-16-11-26-22(27-12-16)34-23(31)29-8-6-18(7-9-29)30-15-17(14-28-30)13-25-21-5-4-19(10-20(21)24)35(2,32)33/h4-5,10-12,14-15,18,25H,3,6-9,13H2,1-2H3
InChIKeyUIGMXUHDQDBMNZ-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.23
Rot. Bonds7

About (5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate

(5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 71716738) has the molecular formula C23H27FN6O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is (5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID71716738
Molecular FormulaC23H27FN6O4S
Molecular Weight502.57 g/mol
Exact Mass502.18
IUPAC Name(5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCc1cnc(OC(=O)N2CCC(n3cc(CNc4ccc(S(C)(=O)=O)cc4F)cn3)CC2)nc1
InChIInChI=1S/C23H27FN6O4S/c1-3-16-11-26-22(27-12-16)34-23(31)29-8-6-18(7-9-29)30-15-17(14-28-30)13-25-21-5-4-19(10-20(21)24)35(2,32)33/h4-5,10-12,14-15,18,25H,3,6-9,13H2,1-2H3
InChIKeyUIGMXUHDQDBMNZ-UHFFFAOYSA-N
XLogP3.23
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of (5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 71716738) is (5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate is CCc1cnc(OC(=O)N2CCC(n3cc(CNc4ccc(S(C)(=O)=O)cc4F)cn3)CC2)nc1.
What is the InChIKey of (5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is UIGMXUHDQDBMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O4S/c1-3-16-11-26-22(27-12-16)34-23(31)29-8-6-18(7-9-29)30-15-17(14-28-30)13-25-21-5-4-19(10-20(21)24)35(2,32)33/h4-5,10-12,14-15,18,25H,3,6-9,13H2,1-2H3.
What are the key properties of (5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
(5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71716738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).