5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C22H15Cl2F3N6O3S — CID 169110308

About 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 169110308) has the molecular formula C22H15Cl2F3N6O3S and a molecular weight of 571.37 g/mol. Its IUPAC name is 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 169110308
• Molecular Formula: C22H15Cl2F3N6O3S
• Molecular Weight: 571.37 g/mol
• Exact Mass: 570.03
• IUPAC Name: 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1cc(-c2nc(C(=O)NCc3ccccc3C(F)(F)F)c(NC(=O)c3cc(Cl)c(O)c(Cl)n3)s2)cn1
• InChI: InChI=1S/C22H15Cl2F3N6O3S/c1-33-9-11(8-29-33)20-31-15(19(36)28-7-10-4-2-3-5-12(10)22(25,26)27)21(37-20)32-18(35)14-6-13(23)16(34)17(24)30-14/h2-6,8-9,34H,7H2,1H3,(H,28,36)(H,32,35)
• InChIKey: ZKLDDEGEJGZZJB-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.37
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 169110308) is 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is Cn1cc(-c2nc(C(=O)NCc3ccccc3C(F)(F)F)c(NC(=O)c3cc(Cl)c(O)c(Cl)n3)s2)cn1.

What is the InChIKey of 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is ZKLDDEGEJGZZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N6O3S/c1-33-9-11(8-29-33)20-31-15(19(36)28-7-10-4-2-3-5-12(10)22(25,26)27)21(37-20)32-18(35)14-6-13(23)16(34)17(24)30-14/h2-6,8-9,34H,7H2,1H3,(H,28,36)(H,32,35).

What are the key properties of 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 571.37 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 169110308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).