[2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate

C28H24ClF3N6O4S — CID 90102149

About [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate

[2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate (PubChem CID 90102149) has the molecular formula C28H24ClF3N6O4S and a molecular weight of 633.05 g/mol. Its IUPAC name is [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate
• PubChem CID: 90102149
• Molecular Formula: C28H24ClF3N6O4S
• Molecular Weight: 633.05 g/mol
• Exact Mass: 632.12
• IUPAC Name: [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)c3cccc(Cl)c3OC(=O)c3ccccn3)cs2)CC1
• InChI: InChI=1S/C28H24ClF3N6O4S/c1-16-13-21(28(30,31)32)36-38(16)14-23(39)37-11-8-17(9-12-37)26-35-22(15-43-26)34-25(40)18-5-4-6-19(29)24(18)42-27(41)20-7-2-3-10-33-20/h2-7,10,13,15,17H,8-9,11-12,14H2,1H3,(H,34,40)
• InChIKey: KNDMTQXRDYXPCF-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.05
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate?

The IUPAC name of [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate (CID 90102149) is [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate.

What is the SMILES notation for [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate?

The canonical SMILES for [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)c3cccc(Cl)c3OC(=O)c3ccccn3)cs2)CC1.

What is the InChIKey of [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate?

The InChIKey is KNDMTQXRDYXPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O4S/c1-16-13-21(28(30,31)32)36-38(16)14-23(39)37-11-8-17(9-12-37)26-35-22(15-43-26)34-25(40)18-5-4-6-19(29)24(18)42-27(41)20-7-2-3-10-33-20/h2-7,10,13,15,17H,8-9,11-12,14H2,1H3,(H,34,40).

What are the key properties of [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate?

[2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate has a molecular weight of 633.05 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamoyl]phenyl] pyridine-2-carboxylate is sourced from PubChem (CID 90102149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).