3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one

C22H25FN6O4S2 — CID 90389012

IUPAC3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCn1cc(-c2nsc(N3CCC(N4CCC(Oc5ccc(S(C)(=O)=O)cc5F)C4=O)CC3)n2)cn1
InChIInChI=1S/C22H25FN6O4S2/c1-27-13-14(12-24-27)20-25-22(34-26-20)28-8-5-15(6-9-28)29-10-7-19(21(29)30)33-18-4-3-16(11-17(18)23)35(2,31)32/h3-4,11-13,15,19H,5-10H2,1-2H3
InChIKeyORTWPNDIGVOUJK-UHFFFAOYSA-N
MW520.61 g/mol
LogP2.13
Rot. Bonds6

About 3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one

3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 90389012) has the molecular formula C22H25FN6O4S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID90389012
Molecular FormulaC22H25FN6O4S2
Molecular Weight520.61 g/mol
Exact Mass520.14
IUPAC Name3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCn1cc(-c2nsc(N3CCC(N4CCC(Oc5ccc(S(C)(=O)=O)cc5F)C4=O)CC3)n2)cn1
InChIInChI=1S/C22H25FN6O4S2/c1-27-13-14(12-24-27)20-25-22(34-26-20)28-8-5-15(6-9-28)29-10-7-19(21(29)30)33-18-4-3-16(11-17(18)23)35(2,31)32/h3-4,11-13,15,19H,5-10H2,1-2H3
InChIKeyORTWPNDIGVOUJK-UHFFFAOYSA-N
XLogP2.13
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (CID 90389012) is 3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is Cn1cc(-c2nsc(N3CCC(N4CCC(Oc5ccc(S(C)(=O)=O)cc5F)C4=O)CC3)n2)cn1.
What is the InChIKey of 3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is ORTWPNDIGVOUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O4S2/c1-27-13-14(12-24-27)20-25-22(34-26-20)28-8-5-15(6-9-28)29-10-7-19(21(29)30)33-18-4-3-16(11-17(18)23)35(2,31)32/h3-4,11-13,15,19H,5-10H2,1-2H3.
What are the key properties of 3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?
3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 520.61 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 90389012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).