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

C35H36F3N5O6S2 — CID 142720255

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

[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 142720255) has the molecular formula C35H36F3N5O6S2 and a molecular weight of 743.83 g/mol. Its IUPAC name is [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-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-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 142720255
• Molecular Formula: C35H36F3N5O6S2
• Molecular Weight: 743.83 g/mol
• Exact Mass: 743.21
• IUPAC Name: [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-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(CN3CCC(N4CCCC4)CC3)cs2)c1
• InChI: InChI=1S/C35H36F3N5O6S2/c1-22-6-5-13-39-30(22)23-18-28(31(49-33(45)35(36,37)38)29(19-23)48-26-7-9-27(10-8-26)51(2,46)47)32(44)41-34-40-24(21-50-34)20-42-16-11-25(12-17-42)43-14-3-4-15-43/h5-10,13,18-19,21,25H,3-4,11-12,14-17,20H2,1-2H3,(H,40,41,44)
• InChIKey: QICMDHZLQYMLIY-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.83
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-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-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate (CID 142720255) is [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-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-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-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-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-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(CN3CCC(N4CCCC4)CC3)cs2)c1.

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

The InChIKey is QICMDHZLQYMLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O6S2/c1-22-6-5-13-39-30(22)23-18-28(31(49-33(45)35(36,37)38)29(19-23)48-26-7-9-27(10-8-26)51(2,46)47)32(44)41-34-40-24(21-50-34)20-42-16-11-25(12-17-42)43-14-3-4-15-43/h5-10,13,18-19,21,25H,3-4,11-12,14-17,20H2,1-2H3,(H,40,41,44).

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

[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 743.83 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142720255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).