[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate

C31H27F3N4O7S2 — CID 142720269

About [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate

[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 142720269) has the molecular formula C31H27F3N4O7S2 and a molecular weight of 688.71 g/mol. Its IUPAC name is [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 142720269
• Molecular Formula: C31H27F3N4O7S2
• Molecular Weight: 688.71 g/mol
• Exact Mass: 688.13
• IUPAC Name: [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
• SMILES: Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)c(OC(=O)C(F)(F)F)c(C(=O)Nc2nc(CC(=O)N3CCCC3)cs2)c1
• InChI: InChI=1S/C31H27F3N4O7S2/c1-18-6-5-11-35-26(18)19-14-23(28(40)37-30-36-20(17-46-30)16-25(39)38-12-3-4-13-38)27(45-29(41)31(32,33)34)24(15-19)44-21-7-9-22(10-8-21)47(2,42)43/h5-11,14-15,17H,3-4,12-13,16H2,1-2H3,(H,36,37,40)
• InChIKey: KYYUSWOGFUSROG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.71
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate (CID 142720269) is [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate is Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)c(OC(=O)C(F)(F)F)c(C(=O)Nc2nc(CC(=O)N3CCCC3)cs2)c1.

What is the InChIKey of [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is KYYUSWOGFUSROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O7S2/c1-18-6-5-11-35-26(18)19-14-23(28(40)37-30-36-20(17-46-30)16-25(39)38-12-3-4-13-38)27(45-29(41)31(32,33)34)24(15-19)44-21-7-9-22(10-8-21)47(2,42)43/h5-11,14-15,17H,3-4,12-13,16H2,1-2H3,(H,36,37,40).

What are the key properties of [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?

[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 688.71 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142720269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).