(3S)-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 90389010

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

(3S)-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 90389010) has the molecular formula C22H25FN6O4S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is (3S)-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 Name: (3S)-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: 90389010
• Molecular Formula: C22H25FN6O4S2
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.14
• IUPAC Name: (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
• SMILES: Cn1cc(-c2nsc(N3CCC(N4CC[C@H](Oc5ccc(S(C)(=O)=O)cc5F)C4=O)CC3)n2)cn1
• InChI: 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/t19-/m0/s1
• InChIKey: ORTWPNDIGVOUJK-IBGZPJMESA-N
• XLogP: 2.13
• TPSA: 110.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-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 90389010) is (3S)-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 (3S)-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 (3S)-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(N4CC[C@H](Oc5ccc(S(C)(=O)=O)cc5F)C4=O)CC3)n2)cn1.

What is the InChIKey of (3S)-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-IBGZPJMESA-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/t19-/m0/s1.

What are the key properties of (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-[1-[3-(1-methylpyrazol-4-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?

(3S)-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 (3S)-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 90389010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).